Molecule:100813: Difference between revisions

InChI	1S/C25H37N9.2C10H8N2.Ni.Ru/c1-2-11-29-23(6-1)24-20-22(7-12-30-24)25-21-34(32-31-25)18-5-17-33-16-4-10-27-14-13-26-8-3-9-28-15-19-33;21-3-7-11-9(5-1)10-6-2-4-8-12-10;;/h1-2,6-7,11-12,20-21,26-28H,3-5,8-10,13-19H2;21-8H;;/q;;;2*+2
InChI-Key	HPPBFNPGQKPNBV-UHFFFAOYSA-N
SMILES	C1C=CC=N2[Ru+2]3(N4C(C5N3=CC=CC=5)=CC=CC=4)3(N4C(C5N3=CC=CC=5)=CC(C3N=NN(CCCN56CCN7CCCN8CCN(CCC5)[Ni+2]678)C=3)=CC=4)N3C(C=12)=CC=CC=3

Properties
CID	n/a
CAS	n/a
IUPAC-Name	n/a
Abbreviation	[Ni(cyclam-trzbpy)Ru(bpy)2][PF6]4
Trivialname	n/a
Exact mass	n/a
Molecular formula	n/a
LogP	n/a
Has vendors	n/a
Molecular role	n/a
Synonyms	n/a

Revision as of 11:51, 8 February 2024

‎

[Ni(cyclam-trzbpy)Ru(bpy)2][PF6]4

Click here to copy MOL-file.

Click here to show SMILES and InChI.

‎

Molecule is used on following pages

publication

investigation

Carbon dioxide reduction via light activation of a ruthenium–Ni(cyclam) complex/Photoreduction of CO2 result

@@ Line 5: / Line 5: @@
 |moleculeKey=HPPBFNPGQKPNBV-UHFFFAOYSA-N
 |molOrRxn=
-   -INDIGO-11272318382D
+   -INDIGO-01122314312D
   0  0  0  0  0  0  0  0  0  0 V3000
 M  V30 BEGIN CTAB
-M  V30 COUNTS 87 96 0 0 0
+M  V30 COUNTS 60 73 0 0 0
 M  V30 BEGIN ATOM
-M  V30 1 C 5.50985 -1.20007 0.0 0
+M  V30 1 C 1.60093 -5.96463 0.0 0
-M  V30 2 C 7.24015 -1.19959 0.0 0
+M  V30 2 N 3.36523 -6.11815 0.0 0
-M  V30 3 C 6.37664 -0.699967 0.0 0
+M  V30 3 C 2.43116 -5.55852 0.0 0
-M  V30 4 C 7.24015 -2.20053 0.0 0
+M  V30 4 C 3.179 -6.91809 0.0 0
-M  V30 5 C 5.50985 -2.20502 0.0 0
+M  V30 5 C 1.5662 -6.78778 0.0 0
-M  V30 6 N 6.37882 -2.70003 0.0 0
+M  V30 6 C 2.28251 -7.25324 0.0 0
-M  V30 7 C 8.10618 -2.70053 0.0 0
+M  V30 7 C 1.66876 -3.54891 0.0 0
-M  V30 8 C 9.83648 -2.69889 0.0 0
+M  V30 8 C 3.30729 -3.52601 0.0 0
-M  V30 9 C 8.97263 -2.19984 0.0 0
+M  V30 9 C 2.41079 -3.11768 0.0 0
-M  V30 10 C 9.83715 -3.69983 0.0 0
+M  V30 10 N 3.43095 -4.43803 0.0 0
-M  V30 11 N 8.10685 -3.70548 0.0 0
+M  V30 11 C 1.66401 -4.36819 0.0 0
-M  V30 12 C 8.97615 -4.19991 0.0 0
+M  V30 12 C 2.46003 -4.85945 0.0 0
-M  V30 13 N 8.13485 -5.60007 0.0 0
+M  V30 13 C 4.70043 -2.2097 0.0 0
-M  V30 14 C 9.86515 -5.59959 0.0 0
+M  V30 14 C 6.0778 -2.287 0.0 0
-M  V30 15 C 9.00164 -5.09997 0.0 0
+M  V30 15 C 5.41788 -1.85522 0.0 0
-M  V30 16 C 9.86515 -6.60053 0.0 0
+M  V30 16 C 6.00707 -3.2435 0.0 0
-M  V30 17 C 8.13485 -6.60502 0.0 0
+M  V30 17 C 4.52347 -3.11756 0.0 0
-M  V30 18 C 9.00382 -7.10003 0.0 0
+M  V30 18 N 5.09518 -3.72649 0.0 0
-M  V30 19 C 7.26882 -7.10502 0.0 0
+M  V30 19 C 6.61226 -3.67712 0.0 0
-M  V30 20 C 6.4051 -8.60433 0.0 0
+M  V30 20 C 8.08813 -3.69839 0.0 0
-M  V30 21 C 7.26921 -8.10573 0.0 0
+M  V30 21 C 7.42471 -3.287 0.0 0
-M  V30 22 C 5.53792 -8.10444 0.0 0
+M  V30 22 C 8.09012 -4.49821 0.0 0
-M  V30 23 N 6.39818 -6.60313 0.0 0
+M  V30 23 N 6.45668 -4.71333 0.0 0
-M  V30 24 C 5.53534 -7.10875 0.0 0
+M  V30 24 C 7.32323 -5.05282 0.0 0
-M  V30 25 C 2.70985 -5.62507 0.0 0
+M  V30 25 C 4.07311 -7.90778 0.0 0
-M  V30 26 N 4.44015 -5.62459 0.0 0
+M  V30 26 C 5.5429 -7.83263 0.0 0
-M  V30 27 C 3.57664 -5.12497 0.0 0
+M  V30 27 N 4.7544 -7.29913 0.0 0
-M  V30 28 C 4.44015 -6.62553 0.0 0
+M  V30 28 C 5.63672 -8.83785 0.0 0
-M  V30 29 C 2.70985 -6.63002 0.0 0
+M  V30 29 C 4.23314 -8.90236 0.0 0
-M  V30 30 C 3.57882 -7.12503 0.0 0
+M  V30 30 C 4.98331 -9.27007 0.0 0
-M  V30 31 C 3.57664 -4.12497 0.0 0
+M  V30 31 N 6.11812 -6.3972 0.0 0
-M  V30 32 C 2.71006 -2.62731 0.0 0
+M  V30 32 C 7.55634 -6.75177 0.0 0
-M  V30 33 C 2.7098 -3.62494 0.0 0
+M  V30 33 C 6.83941 -6.17846 0.0 0
-M  V30 34 C 3.57657 -2.12625 0.0 0
+M  V30 34 C 7.54153 -7.59158 0.0 0
-M  V30 35 N 4.44661 -3.62191 0.0 0
+M  V30 35 C 6.16365 -7.56065 0.0 0
-M  V30 36 C 4.44015 -2.62186 0.0 0
+M  V30 36 C 6.86687 -7.97705 0.0 0
-M  V30 37 C 10.7317 -7.0997 0.0 0
+M  V30 37 Ru 4.8643 -5.44321 0.0 0 CHG=2
-M  V30 38 C 11.6452 -6.69299 0.0 0
+M  V30 38 C 8.40197 -8.10113 0.0 0
-M  V30 39 N 12.3144 -7.43613 0.0 0
+M  V30 39 C 9.31551 -7.69442 0.0 0
-M  V30 40 N 11.8144 -8.30215 0.0 0
+M  V30 40 N 9.98468 -8.43756 0.0 0
-M  V30 41 N 10.8362 -8.0942 0.0 0
+M  V30 41 N 9.48468 -9.30358 0.0 0
-M  V30 42 C 13.3089 -7.33159 0.0 0
+M  V30 42 N 8.50652 -9.09563 0.0 0
-M  V30 43 C 13.8967 -8.1406 0.0 0
+M  V30 43 C 10.9506 -8.17874 0.0 0
-M  V30 44 N 14.8912 -8.03605 0.0 0
+M  V30 44 C 11.2094 -7.21282 0.0 0
-M  V30 45 C 14.6324 -7.07013 0.0 0
+M  V30 45 C 12.0754 -7.71282 0.0 0
-M  V30 46 C 14.1841 -8.74316 0.0 0
+M  V30 46 N 12.9415 -7.21282 0.0 0
-M  V30 47 C 15.3395 -6.36302 0.0 0
+M  V30 47 Ni 13.775 -7.775 0.0 0 CHG=2
-M  V30 48 C 16.3054 -6.62184 0.0 0
+M  V30 48 N 14.0338 -6.80907 0.0 0
-M  V30 49 N 16.5642 -7.58777 0.0 0
+M  V30 49 N 13.5162 -8.74093 0.0 0
-M  V30 50 C 14.4429 -9.70909 0.0 0
+M  V30 50 N 14.641 -8.275 0.0 0
-M  V30 51 C 17.5302 -7.84659 0.0 0
+M  V30 51 C 13.4415 -6.34679 0.0 0
-M  V30 52 C 17.789 -8.81251 0.0 0
+M  V30 52 C 13.4415 -5.34679 0.0 0
-M  V30 53 N 17.0819 -9.51962 0.0 0
+M  V30 53 C 14.1486 -6.0539 0.0 0
-M  V30 54 N 15.4088 -9.96791 0.0 0
+M  V30 54 C 14.6747 -7.06789 0.0 0
-M  V30 55 C 15.6677 -10.9338 0.0 0
+M  V30 55 C 14.3676 -7.55 0.0 0
-M  V30 56 C 17.3407 -10.4855 0.0 0
+M  V30 56 C 14.141 -9.14103 0.0 0
-M  V30 57 C 16.6336 -11.1927 0.0 0
+M  V30 57 C 14.141 -10.141 0.0 0
-M  V30 58 Ru 6.35372 -4.55402 0.0 0 CHG=2
+M  V30 58 C 13.275 -9.64103 0.0 0
-M  V30 59 Ni 15.9572 -8.68605 0.0 0 CHG=2
+M  V30 59 C 12.8752 -8.34093 0.0 0
-M  V30 60 P 11.967 -4.35 0.0 0 CHG=-1
+M  V30 60 C 13.1162 -7.86593 0.0 0
-M  V30 61 F 12.833 -3.85 0.0 0
-M  V30 62 F 11.101 -3.85 0.0 0
-M  V30 63 F 11.967 -5.35 0.0 0
-M  V30 64 F 12.833 -4.85 0.0 0
-M  V30 65 F 11.967 -3.35 0.0 0
-M  V30 66 F 11.101 -4.85 0.0 0
-M  V30 67 P 3.75 -9.2 0.0 0 CHG=-1
-M  V30 68 F 4.61603 -8.7 0.0 0
-M  V30 69 F 2.88397 -8.7 0.0 0
-M  V30 70 F 3.75 -10.2 0.0 0
-M  V30 71 F 4.61603 -9.7 0.0 0
-M  V30 72 F 3.75 -8.2 0.0 0
-M  V30 73 F 2.88397 -9.7 0.0 0
-M  V30 74 P 18.0 -5.925 0.0 0 CHG=-1
-M  V30 75 F 18.866 -5.425 0.0 0
-M  V30 76 F 17.134 -5.425 0.0 0
-M  V30 77 F 18.0 -6.925 0.0 0
-M  V30 78 F 18.866 -6.425 0.0 0
-M  V30 79 F 18.0 -4.925 0.0 0
-M  V30 80 F 17.134 -6.425 0.0 0
-M  V30 81 P 13.6 -11.625 0.0 0 CHG=-1
-M  V30 82 F 14.466 -11.125 0.0 0
-M  V30 83 F 12.734 -11.125 0.0 0
-M  V30 84 F 13.6 -12.625 0.0 0
-M  V30 85 F 14.466 -12.125 0.0 0
-M  V30 86 F 13.6 -10.625 0.0 0
-M  V30 87 F 12.734 -12.125 0.0 0
 M  V30 END ATOM
 M  V30 BEGIN BOND
@@ Line 106: / Line 79: @@
 M  V30 5 2 5 6
 M  V30 6 1 6 4
-M  V30 7 1 4 7
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-M  V30 8 2 9 7
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-M  V30 9 2 10 8
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-M  V30 10 1 7 11
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-M  V30 11 1 8 9
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-M  V30 12 2 11 12
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-M  V30 13 1 12 10
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-M  V30 14 2 15 13
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-M  V30 16 1 13 17
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-M  V30 55 1 49 51
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-M  V30 56 1 51 52
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-M  V30 57 1 52 53
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-M  V30 58 1 50 54
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-M  V30 59 1 54 55
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-M  V30 61 1 56 57
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-M  V30 63 10 35 58
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-M  V30 64 10 58 6
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-M  V30 65 10 11 58
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-M  V30 66 10 58 13
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-M  V30 67 10 23 58
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-M  V30 68 10 58 26
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-M  V30 69 10 44 59
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-M  V30 70 10 59 49
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-M  V30 72 10 54 59
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-M  V30 73 1 60 61
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-M  V30 74 1 60 62
-M  V30 75 1 60 63
-M  V30 76 1 60 64
-M  V30 77 1 60 65
-M  V30 78 1 60 66
-M  V30 79 1 67 68
-M  V30 80 1 67 69
-M  V30 81 1 67 70
-M  V30 82 1 67 71
-M  V30 83 1 67 72
-M  V30 84 1 67 73
-M  V30 85 1 74 75
-M  V30 86 1 74 76
-M  V30 87 1 74 77
-M  V30 88 1 74 78
-M  V30 89 1 74 79
-M  V30 90 1 74 80
-M  V30 91 1 81 82
-M  V30 92 1 81 83
-M  V30 93 1 81 84
-M  V30 94 1 81 85
-M  V30 95 1 81 86
-M  V30 96 1 81 87
 M  V30 END BOND
 M  V30 END CTAB
 M  END
-|smiles=C1C=N2[Ru+2]3(N4C(C5N3=CC=CC=5)=CC=CC=4)3(N4=CC=CC=C4C4=CC(C5N=NN(CCN67[Ni+2]89N(CCCN8CCN9CCC6)CC7)C=5)=CC=N43)N3=CC=CC=C3C2=CC=1.[P-](F)(F)(F)(F)(F)F.[P-](F)(F)(F)(F)(F)F.[P-](F)(F)(F)(F)(F)F.[P-](F)(F)(F)(F)(F)F
+|smiles=C1C=CC=N2[Ru+2]3(N4C(C5N3=CC=CC=5)=CC=CC=4)3(N4C(C5N3=CC=CC=5)=CC(C3N=NN(CCCN56CCN7CCCN8CCN(CCC5)[Ni+2]678)C=3)=CC=4)N3C(C=12)=CC=CC=3
-|inchi=1S/C24H35N9.2C10H8N2.4F6P.Ni.Ru/c1-2-10-28-22(5-1)23-19-21(6-11-29-23)24-20-33(31-30-24)18-17-32-15-4-9-26-13-12-25-7-3-8-27-14-16-32;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*1-7(2,3,4,5)6;;/h1-2,5-6,10-11,19-20,25-27H,3-4,7-9,12-18H2;2*1-8H;;;;;;/q;;;4*-1;2*+2
+|inchi=1S/C25H37N9.2C10H8N2.Ni.Ru/c1-2-11-29-23(6-1)24-20-22(7-12-30-24)25-21-34(32-31-25)18-5-17-33-16-4-10-27-14-13-26-8-3-9-28-15-19-33;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;/h1-2,6-7,11-12,20-21,26-28H,3-5,8-10,13-19H2;2*1-8H;;/q;;;2*+2
 |inchikey=HPPBFNPGQKPNBV-UHFFFAOYSA-N
 |width=300px

Molecule:100813: Difference between revisions

Revision as of 11:51, 8 February 2024

Molecule is used on following pages

Current site

Topics