Molecule:100730: Difference between revisions

Key (SMILES + RGroups)	edcb6aca59e9327030de4eef681befcf
SMILES	C1C=C2P(C3C=CC=CC=3)(C3C=CC=CC=3)~[Re+]3(N4=C(C5N3=CC([])=C([])C=5)C=C([])C([])=C4)([C-]#[O+])([C-]#[O+])~P(C3C=CC=CC=3)(C3C=CC=CC=3)C3C=CC(P(C4C=CC=CC=4)(C4C=CC=CC=4)~[Re+]4(N5=C(C6N4=CC([])=C([])C=6)C=C([])C([])=C5)([C-]#[O+])([C-]#[O+])~P(C4C=CC=CC=4)(C4C=CC=CC=4)C4C=CC(P(C5C=CC=CC=5)(C5C=CC=CC=5)~[Re+]5(N6=CC([])=C([])C=C6C6C=C([])C([])=CN=65)([C-]#[O+])([C-]#[O+])~P(C5C=CC=CC=5)(C5C=CC=CC=5)C=1C=C2)=CC=4)=CC=3

Revision as of 16:08, 22 February 2024

‎

Click here to show SMILES and Molecule-Key.

R-Groups

Molecule	Publication	R1	R2
100877	Rhenium(I) trinuclear rings as highly efficient redox photosensitizers for photocatalytic CO2 reduction	H	CH3
100878	Rhenium(I) trinuclear rings as highly efficient redox photosensitizers for photocatalytic CO2 reduction	CH3	H
100879	Rhenium(I) trinuclear rings as highly efficient redox photosensitizers for photocatalytic CO2 reduction	CH3	CH3
100880	Rhenium(I) trinuclear rings as highly efficient redox photosensitizers for photocatalytic CO2 reduction	H	OMe

‎

Molecule is used on following pages

publication

Rhenium(I) trinuclear rings as highly efficient redox photosensitizers for photocatalytic CO2 reduction

Molecule roles

Investigation type
Photocatalytic CO2 conversion experiments
Cyclic Voltammetry experiments

@@ Line 2: / Line 2: @@
 |trivialname=
 |abbrev=
-|molecularFormula=C<sub>126</sub>H<sub>90</sub>*<sub>12</sub>N<sub>6</sub>O<sub>6</sub>P<sub>6</sub>Re<sub>3</sub>+<sub>3</sub>
+|molecularFormula=C<sub>126</sub>H<sub>84</sub>*<sub>12</sub>N<sub>6</sub>O<sub>6</sub>P<sub>6</sub>Re<sub>3</sub>+<sub>3</sub>
-|molecularMass=2529.4003679403
+|molecularMass=2523.3534177483
 |synonyms=
 |hasVendors=
 |moleculeKey=edcb6aca59e9327030de4eef681befcf
 |molOrRxn=
-   -INDIGO-02192415272D
+   -INDIGO-02192415292D
   0  0  0  0  0  0  0  0  0  0 V3000
@@ Line 14: / Line 14: @@
 M  V30 COUNTS 159 183 0 0 0
 M  V30 BEGIN ATOM
-M  V30 1 C 5.32628 -3.45914 0.0 0
+M  V30 1 C 6.35983 -3.83559 0.0 0
-M  V30 2 C 6.825 -4.32387 0.0 0
+M  V30 2 C 7.69328 -4.60497 0.0 0
-M  V30 3 C 6.32699 -3.45943 0.0 0
+M  V30 3 C 7.25019 -3.83585 0.0 0
-M  V30 4 C 6.32453 -5.19071 0.0 0
+M  V30 4 C 7.248 -5.37622 0.0 0
-M  V30 5 C 4.8238 -4.32945 0.0 0
+M  V30 5 C 5.91276 -4.60993 0.0 0
-M  V30 6 C 5.32885 -5.19263 0.0 0
+M  V30 6 C 6.36212 -5.37792 0.0 0
-M  V30 7 C 8.42511 -9.96693 0.0 0
+M  V30 7 C 9.11694 -9.62574 0.0 0
-M  V30 8 C 8.42463 -8.23663 0.0 0
+M  V30 8 C 9.11651 -8.08625 0.0 0
-M  V30 9 C 7.92501 -9.10014 0.0 0
+M  V30 9 C 8.67199 -8.85454 0.0 0
-M  V30 10 C 9.42557 -8.23663 0.0 0
+M  V30 10 C 10.0071 -8.08625 0.0 0
-M  V30 11 C 9.43006 -9.96693 0.0 0
+M  V30 11 C 10.0111 -9.62574 0.0 0
-M  V30 12 C 9.92507 -9.09796 0.0 0
+M  V30 12 C 10.4515 -8.8526 0.0 0
-M  V30 13 C 11.4263 -3.40914 0.0 0
+M  V30 13 C 11.7872 -3.79111 0.0 0
-M  V30 14 C 12.925 -4.27387 0.0 0
+M  V30 14 C 13.1206 -4.56048 0.0 0
-M  V30 15 C 12.427 -3.40943 0.0 0
+M  V30 15 C 12.6775 -3.79137 0.0 0
-M  V30 16 C 12.4245 -5.14071 0.0 0
+M  V30 16 C 12.6753 -5.33173 0.0 0
-M  V30 17 C 10.9238 -4.27945 0.0 0
+M  V30 17 C 11.3401 -4.56545 0.0 0
-M  V30 18 C 11.4288 -5.14263 0.0 0
+M  V30 18 C 11.7894 -5.33344 0.0 0
-M  V30 19 P 6.82699 -2.5934 0.0 0
+M  V30 19 P 7.69505 -3.06532 0.0 0
-M  V30 20 P 10.9263 -2.54311 0.0 0
+M  V30 20 P 11.3423 -3.02058 0.0 0
-M  V30 21 P 4.82885 -6.05865 0.0 0
+M  V30 21 P 5.91725 -6.14844 0.0 0
-M  V30 22 P 6.92501 -9.10014 0.0 0
+M  V30 22 P 7.78226 -8.85454 0.0 0
-M  V30 23 P 10.9251 -9.09796 0.0 0
+M  V30 23 P 11.3412 -8.8526 0.0 0
-M  V30 24 P 12.9245 -6.00674 0.0 0
+M  V30 24 P 13.1202 -6.10226 0.0 0
-M  V30 25 Re 11.925 -7.575 0.0 0 CHG=1
+M  V30 25 Re 12.2309 -7.49758 0.0 0 CHG=1
-M  V30 26 Re 5.95 -7.625 0.0 0 CHG=1
+M  V30 26 Re 6.91477 -7.54207 0.0 0 CHG=1
-M  V30 27 Re 8.85 -2.575 0.0 0 CHG=1
+M  V30 27 Re 9.49497 -3.04895 0.0 0 CHG=1
-M  V30 28 C 10.925 -7.575 0.0 0 CHG=-1
+M  V30 28 C 11.3412 -7.49758 0.0 0 CHG=-1
-M  V30 29 C 11.425 -6.70897 0.0 0 CHG=-1
+M  V30 29 C 11.786 -6.72705 0.0 0 CHG=-1
-M  V30 30 C 8.35 -3.44103 0.0 0 CHG=-1
+M  V30 30 C 9.05011 -3.81948 0.0 0 CHG=-1
-M  V30 31 C 9.35 -3.44103 0.0 0 CHG=-1
+M  V30 31 C 9.93984 -3.81948 0.0 0 CHG=-1
-M  V30 32 C 6.95 -7.625 0.0 0 CHG=-1
+M  V30 32 C 7.80449 -7.54207 0.0 0 CHG=-1
-M  V30 33 C 6.45 -6.75897 0.0 0 CHG=-1
+M  V30 33 C 7.35963 -6.77154 0.0 0 CHG=-1
-M  V30 34 O 6.95 -5.89295 0.0 0 CHG=1
+M  V30 34 O 7.80449 -6.00102 0.0 0 CHG=1
-M  V30 35 O 7.95 -7.625 0.0 0 CHG=1
+M  V30 35 O 8.69422 -7.54207 0.0 0 CHG=1
-M  V30 36 O 9.925 -7.575 0.0 0 CHG=1
+M  V30 36 O 10.4514 -7.49758 0.0 0 CHG=1
-M  V30 37 O 10.925 -5.84295 0.0 0 CHG=1
+M  V30 37 O 11.3412 -5.95653 0.0 0 CHG=1
-M  V30 38 O 7.85 -4.30705 0.0 0 CHG=1
+M  V30 38 O 8.60525 -4.59 0.0 0 CHG=1
-M  V30 39 O 9.85 -4.30705 0.0 0 CHG=1
+M  V30 39 O 10.3847 -4.59 0.0 0 CHG=1
-M  V30 40 C 13.6316 -5.29963 0.0 0
+M  V30 40 C 13.7493 -5.47313 0.0 0
-M  V30 41 C 14.0779 -3.62786 0.0 0
+M  V30 41 C 14.1464 -3.98571 0.0 0
-M  V30 42 C 13.3723 -4.33311 0.0 0
+M  V30 42 C 13.5186 -4.61319 0.0 0
-M  V30 43 C 15.0449 -3.88628 0.0 0
+M  V30 43 C 15.0067 -4.21563 0.0 0
-M  V30 44 C 14.6025 -5.55908 0.0 0
+M  V30 44 C 14.6131 -5.70396 0.0 0
-M  V30 45 C 15.3051 -4.84736 0.0 0
+M  V30 45 C 15.2382 -5.07073 0.0 0
-M  V30 46 C 13.7906 -6.50674 0.0 0
+M  V30 46 C 13.8907 -6.54712 0.0 0
-M  V30 47 C 15.5209 -6.50509 0.0 0
+M  V30 47 C 15.4302 -6.54565 0.0 0
-M  V30 48 C 14.657 -6.00605 0.0 0
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-M  V30 49 C 15.5215 -7.50603 0.0 0
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-M  V30 50 C 13.7912 -7.51168 0.0 0
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-M  V30 51 C 14.6605 -8.00611 0.0 0
+M  V30 51 C 14.6647 -7.88115 0.0 0
-M  V30 52 C 11.8922 -2.28429 0.0 0
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-M  V30 53 C 13.1145 -1.05962 0.0 0
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-M  V30 54 C 12.1508 -1.31758 0.0 0
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-M  V30 55 C 13.8228 -1.76692 0.0 0
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-M  V30 56 C 12.6033 -2.99442 0.0 0
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-M  V30 57 C 13.5676 -2.72935 0.0 0
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-M  V30 58 C 10.9263 -1.54311 0.0 0
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-M  V30 59 C 10.0597 -0.0454506 0.0 0
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-M  V30 60 C 10.0594 -1.04309 0.0 0
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-M  V30 61 C 10.9262 0.455602 0.0 0
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-M  V30 62 C 11.7962 -1.04006 0.0 0
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-M  V30 63 C 11.7898 -0.0400023 0.0 0
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-M  V30 64 C 5.86107 -2.33458 0.0 0
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-M  V30 65 C 4.19015 -2.78401 0.0 0
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-M  V30 66 C 5.15372 -3.04246 0.0 0
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-M  V30 67 C 3.93044 -1.81734 0.0 0
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-M  V30 68 C 5.60032 -1.36405 0.0 0
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-M  V30 69 C 4.63266 -1.11146 0.0 0
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-M  V30 70 C 6.82699 -1.5934 0.0 0
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-M  V30 71 C 5.96042 -0.095739 0.0 0
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-M  V30 72 C 5.96016 -1.09337 0.0 0
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-M  V30 73 C 6.82692 0.405314 0.0 0
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-M  V30 74 C 7.69696 -1.09034 0.0 0
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-M  V30 75 C 7.6905 -0.0902906 0.0 0
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-M  V30 76 C 10.6663 -10.0639 0.0 0
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-M  V30 77 C 11.1157 -11.7348 0.0 0
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-M  V30 78 C 11.3741 -10.7712 0.0 0
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-M  V30 80 C 9.69573 -10.3246 0.0 0
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-M  V30 81 C 9.44314 -11.2923 0.0 0
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-M  V30 82 C 11.7911 -9.59796 0.0 0
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-M  V30 83 C 13.5214 -9.59631 0.0 0
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-M  V30 84 C 12.6576 -9.09727 0.0 0
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-M  V30 85 C 13.5221 -10.5973 0.0 0
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-M  V30 86 C 11.7918 -10.6029 0.0 0
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-M  V30 87 C 12.6611 -11.0973 0.0 0
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-M  V30 88 C 7.18383 -10.0661 0.0 0
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-M  V30 91 C 7.7012 -11.9967 0.0 0
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-M  V30 92 C 6.4737 -10.7771 0.0 0
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-M  V30 93 C 6.73877 -11.7415 0.0 0
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-M  V30 94 C 6.05898 -9.60014 0.0 0
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-M  V30 95 C 5.19526 -11.0994 0.0 0
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-M  V30 96 C 6.05936 -10.6009 0.0 0
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-M  V30 97 C 4.32808 -10.5996 0.0 0
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-M  V30 98 C 5.18834 -9.09825 0.0 0
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-M  V30 99 C 4.3255 -9.60388 0.0 0
+M  V30 99 C 5.46941 -9.30273 0.0 0
-M  V30 100 C 4.12174 -5.35154 0.0 0
+M  V30 100 C 5.28812 -5.51931 0.0 0
-M  V30 101 C 2.44997 -4.9053 0.0 0
+M  V30 101 C 3.8007 -5.12228 0.0 0
-M  V30 102 C 3.15523 -5.61092 0.0 0
+M  V30 102 C 4.42819 -5.75009 0.0 0
-M  V30 103 C 2.70839 -3.93829 0.0 0
+M  V30 103 C 4.03063 -4.26191 0.0 0
-M  V30 104 C 4.38119 -4.38067 0.0 0
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-M  V30 105 C 3.66948 -3.67809 0.0 0
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-M  V30 106 C 3.96282 -6.55865 0.0 0
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-M  V30 107 C 3.0991 -8.05796 0.0 0
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-M  V30 108 C 3.96321 -7.55937 0.0 0
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-M  V30 109 C 2.23192 -7.55807 0.0 0
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-M  V30 110 C 3.09218 -6.05676 0.0 0
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-M  V30 111 C 2.22934 -6.56239 0.0 0
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-M  V30 112 C 16.1094 -7.96063 0.0 0
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-M  V30 113 C 17.6081 -8.82536 0.0 0
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-M  V30 114 C 17.1101 -7.96092 0.0 0
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-M  V30 115 C 17.1076 -9.6922 0.0 0
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-M  V30 116 N 15.6069 -8.83094 0.0 0
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-M  V30 117 C 16.1119 -9.69412 0.0 0
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-M  V30 118 C 15.6119 -10.5601 0.0 0
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-M  V30 119 C 15.6136 -12.2904 0.0 0
+M  V30 119 C 15.5127 -11.693 0.0 0
-M  V30 120 C 16.1126 -11.4266 0.0 0
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-M  V30 121 C 14.6126 -12.2911 0.0 0
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-M  V30 122 N 14.607 -10.5608 0.0 0
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-M  V30 123 C 14.1126 -11.4301 0.0 0
+M  V30 123 C 14.1772 -10.9276 0.0 0
-M  V30 124 R# 16.1136 -13.1565 0.0 0 RGROUPS=(1 1)
+M  V30 124 R# 15.9576 -12.4636 0.0 0 RGROUPS=(1 1)
-M  V30 125 R# 18.6081 -8.82536 0.0 0 RGROUPS=(1 1)
+M  V30 125 R# 18.177 -8.61006 0.0 0 RGROUPS=(1 1)
-M  V30 126 C 6.76409 0.868312 0.0 0
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-M  V30 127 C 6.7636 2.59861 0.0 0
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-M  V30 128 C 6.26398 1.7351 0.0 0
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-M  V30 129 C 7.76454 2.59861 0.0 0
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-M  V30 130 N 7.76903 0.868312 0.0 0
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-M  V30 131 C 8.26404 1.73728 0.0 0
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-M  V30 132 C 9.26404 1.73728 0.0 0
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-M  V30 133 C 10.7617 2.60386 0.0 0
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-M  V30 134 C 9.76407 2.60412 0.0 0
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-M  V30 135 C 11.2628 1.73735 0.0 0
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-M  V30 136 N 9.7671 0.867312 0.0 0
+M  V30 136 N 10.3109 0.0137595 0.0 0
-M  V30 137 C 10.7672 0.873775 0.0 0
+M  V30 137 C 11.2008 0.0195098 0.0 0
-M  V30 138 R# 11.2617 3.46988 0.0 0 RGROUPS=(1 1)
+M  V30 138 R# 11.6407 2.32933 0.0 0 RGROUPS=(1 1)
-M  V30 139 R# 6.2636 3.46464 0.0 0 RGROUPS=(1 1)
+M  V30 139 R# 7.19379 2.32467 0.0 0 RGROUPS=(1 1)
-M  V30 140 C 3.60504 -11.4417 0.0 0
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-M  V30 141 C 2.1068 -12.3073 0.0 0
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-M  V30 142 C 3.10443 -12.3082 0.0 0
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-M  V30 143 C 1.60632 -11.4404 0.0 0
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-M  V30 144 N 3.10257 -10.5714 0.0 0
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-M  V30 145 C 2.10251 -10.5772 0.0 0
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-M  V30 146 C 1.60251 -9.71116 0.0 0
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-M  V30 147 C 0.1032 -8.84744 0.0 0
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-M  V30 148 C 0.601793 -9.71154 0.0 0
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-M  V30 149 C 0.60309 -7.98026 0.0 0
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-M  V30 150 N 2.1044 -8.84052 0.0 0
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-M  V30 151 C 1.59877 -7.97768 0.0 0
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-M  V30 152 R# -0.8968 -8.84744 0.0 0 RGROUPS=(1 1)
+M  V30 152 R# 0.822997 -8.6297 0.0 0 RGROUPS=(1 1)
-M  V30 153 R# 1.6068 -13.1733 0.0 0 RGROUPS=(1 1)
+M  V30 153 R# 3.05051 -12.4785 0.0 0 RGROUPS=(1 1)
-M  V30 154 R# 3.60443 -13.1742 0.0 0 RGROUPS=(1 2)
+M  V30 154 R# 4.82786 -12.4793 0.0 0 RGROUPS=(1 2)
-M  V30 155 R# 0.101678 -7.11505 0.0 0 RGROUPS=(1 2)
+M  V30 155 R# 1.71137 -7.08835 0.0 0 RGROUPS=(1 2)
-M  V30 156 R# 14.114 -13.1579 0.0 0 RGROUPS=(1 2)
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-M  V30 157 R# 17.6106 -7.0952 0.0 0 RGROUPS=(1 2)
+M  V30 157 R# 17.2895 -7.07069 0.0 0 RGROUPS=(1 2)
-M  V30 158 R# 5.26398 1.73571 0.0 0 RGROUPS=(1 2)
+M  V30 158 R# 6.3044 0.786395 0.0 0 RGROUPS=(1 2)
-M  V30 159 R# 12.2628 1.739 0.0 0 RGROUPS=(1 2)
+M  V30 159 R# 12.5314 0.789322 0.0 0 RGROUPS=(1 2)
 M  V30 END ATOM
 M  V30 BEGIN BOND
@@ Line 363: / Line 363: @@
 |smiles=C1C=C2P(C3C=CC=CC=3)(C3C=CC=CC=3)~[Re+]3(N4=C(C5N3=CC([*])=C([*])C=5)C=C([*])C([*])=C4)([C-]#[O+])([C-]#[O+])~P(C3C=CC=CC=3)(C3C=CC=CC=3)C3C=CC(P(C4C=CC=CC=4)(C4C=CC=CC=4)~[Re+]4(N5=C(C6N4=CC([*])=C([*])C=6)C=C([*])C([*])=C5)([C-]#[O+])([C-]#[O+])~P(C4C=CC=CC=4)(C4C=CC=CC=4)C4C=CC(P(C5C=CC=CC=5)(C5C=CC=CC=5)~[Re+]5(N6=CC([*])=C([*])C=C6C6C=C([*])C([*])=CN=65)([C-]#[O+])([C-]#[O+])~P(C5C=CC=CC=5)(C5C=CC=CC=5)C=1C=C2)=CC=4)=CC=3
 |inchi=
-|inchikey=
+|inchikey=edcb6aca59e9327030de4eef681befcf
 |width=300px
 |height=200px

Molecule:100730: Difference between revisions

Revision as of 16:08, 22 February 2024

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