Molecule:100877: Difference between revisions

InChI	InChI=1S/3C30H24P2.3C12H12N2.6CO.3F6P.3Re/c31-5-13-25(14-6-1)31(26-15-7-2-8-16-26)29-21-23-30(24-22-29)32(27-17-9-3-10-18-27)28-19-11-4-12-20-28;31-9-3-5-11(13-7-9)12-6-4-10(2)8-14-12;61-2;31-7(2,3,4,5)6;;;/h31-24H;33-8H,1-2H3;;;;;;;;;;;;/q;;;;;;;;;;;;6*-1/p+6
InChI-Key	JLRZSCLFGATQEH-UHFFFAOYSA-T
SMILES	Cc1ccc2n(~[Re+]3(~[C-]#[O+])(~[C-]#[O+])(~P(c4ccccc4)(c4ccccc4)c4ccc(cc4)P(c4ccccc4)(c4ccccc4)~[Re+]4(~[C-]#[O+])(~[C-]#[O+])(~P(c5ccccc5)(c5ccccc5)c5ccc(cc5)P(c5ccccc5)(c5ccccc5)~[Re+]5(~[C-]#[O+])(~[C-]#[O+])(~P(c6ccccc6)(c6ccccc6)c6ccc(cc6)P~3(c3ccccc3)c3ccccc3)~n3cc(C)ccc3-c3ccc(C)cn~53)~n3cc(C)ccc3-c3ccc(C)cn~43)~n3cc(C)ccc3-2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F

Properties
CID	n/a
CAS	n/a
IUPAC-Name	n/a
Abbreviation	n/a
Trivialname	n/a
Exact mass	3054.435407106
Molecular formula	C132H108F18N6O6P9Re3
LogP	n/a
Has vendors	n/a
Molecular role	n/a
Synonyms	n/a

Latest revision as of 13:46, 3 May 2024

‎

100877

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Belongs to molecule collection: Molecule collection 100730 ‎

The molecule template was defined here: Rhenium(I) trinuclear rings as highly efficient redox photosensitizers for photocatalytic CO2 reduction

Molecule is used on following pages

topic

publication

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

investigation

Rhenium(I) trinuclear rings as highly efficient redox photosensitizers for photocatalytic CO2 reduction/Table 1
Rhenium(I) trinuclear rings as highly efficient redox photosensitizers for photocatalytic CO2 reduction/Table 2

@@ Line 2: / Line 2: @@
 |trivialname=
 |abbrev=
-|molecularFormula=C<sub>132</sub>H<sub>108</sub>N<sub>6</sub>O<sub>6</sub>P<sub>6</sub>Re<sub>3</sub>+<sub>3</sub>
+|molecularFormula=C<sub>132</sub>H<sub>108</sub>F<sub>18</sub>N<sub>6</sub>O<sub>6</sub>P<sub>9</sub>Re<sub>3</sub>
-|molecularMass=2619.5412185163
+|molecularMass=3054.435407106
 |synonyms=
 |hasVendors=
-|moleculeKey=PLFCAQQDZXBYLB-UHFFFAOYSA-T
+|moleculeKey=JLRZSCLFGATQEH-UHFFFAOYSA-T
 |molOrRxn=
       RDKit          2D
@@ Line 12: / Line 12: @@
   0  0  0  0  0  0  0  0  0999 V3000
 M  V30 BEGIN CTAB
-M  V30 COUNTS 153 177 0 0 0
+M  V30 COUNTS 174 195 0 0 0
 M  V30 BEGIN ATOM
 M  V30 1 C 6.35983 -3.83559 0 0
@@ Line 161: / Line 161: @@
 M  V30 146 N 3.49324 -8.62354 0 0
 M  V30 147 C 3.04337 -7.85585 0 0
-M  V30 148 C 4.82786 -12.4793 0 0
+M  V30 148 P 16.625 -2.225 0 0 CHG=-1
-M  V30 149 C 1.71137 -7.08835 0 0
+M  V30 149 F 16.125 -1.35897 0 0
-M  V30 150 C 14.1785 -12.4648 0 0
+M  V30 150 F 16.125 -3.09103 0 0
-M  V30 151 C 17.2895 -7.07069 0 0
+M  V30 151 F 17.625 -2.225 0 0
-M  V30 152 C 6.3044 0.786395 0 0
+M  V30 152 F 17.125 -1.35897 0 0
-M  V30 153 C 12.5314 0.789322 0 0
+M  V30 153 F 17.125 -3.09103 0 0
+M  V30 154 F 15.625 -2.225 0 0
+M  V30 155 P 2.775 -2.375 0 0 CHG=-1
+M  V30 156 F 2.275 -1.50897 0 0
+M  V30 157 F 2.275 -3.24103 0 0
+M  V30 158 F 3.775 -2.375 0 0
+M  V30 159 F 3.275 -1.50897 0 0
+M  V30 160 F 3.275 -3.24103 0 0
+M  V30 161 F 1.775 -2.375 0 0
+M  V30 162 P 9.55 -13.35 0 0 CHG=-1
+M  V30 163 F 9.05 -12.484 0 0
+M  V30 164 F 9.05 -14.216 0 0
+M  V30 165 F 10.55 -13.35 0 0
+M  V30 166 F 10.05 -12.484 0 0
+M  V30 167 F 10.05 -14.216 0 0
+M  V30 168 F 8.55 -13.35 0 0
+M  V30 169 C 4.82786 -12.4793 0 0
+M  V30 170 C 1.71137 -7.08835 0 0
+M  V30 171 C 14.1785 -12.4648 0 0
+M  V30 172 C 17.2895 -7.07069 0 0
+M  V30 173 C 6.3044 0.786395 0 0
+M  V30 174 C 12.5314 0.789322 0 0
 M  V30 END ATOM
 M  V30 BEGIN BOND
@@ Line 340: / Line 361: @@
 M  V30 170 10 27 128
 M  V30 171 10 27 134
-M  V30 172 1 138 148
+M  V30 172 1 148 149
-M  V30 173 1 145 149
+M  V30 173 1 148 150
-M  V30 174 1 121 150
+M  V30 174 1 148 151
-M  V30 175 1 114 151
+M  V30 175 1 148 152
-M  V30 176 1 126 152
+M  V30 176 1 148 153
-M  V30 177 1 133 153
+M  V30 177 1 148 154
+M  V30 178 1 155 156
+M  V30 179 1 155 157
+M  V30 180 1 155 158
+M  V30 181 1 155 159
+M  V30 182 1 155 160
+M  V30 183 1 155 161
+M  V30 184 1 162 163
+M  V30 185 1 162 164
+M  V30 186 1 162 165
+M  V30 187 1 162 166
+M  V30 188 1 162 167
+M  V30 189 1 162 168
+M  V30 190 1 138 169
+M  V30 191 1 145 170
+M  V30 192 1 121 171
+M  V30 193 1 114 172
+M  V30 194 1 126 173
+M  V30 195 1 133 174
 M  V30 END BOND
 M  V30 END CTAB
 M  END
-|smiles=Cc1ccc2n(~[Re+]3(~[C-]#[O+])(~[C-]#[O+])(~P(c4ccccc4)(c4ccccc4)c4ccc(cc4)P(c4ccccc4)(c4ccccc4)~[Re+]4(~[C-]#[O+])(~[C-]#[O+])(~P(c5ccccc5)(c5ccccc5)c5ccc(cc5)P(c5ccccc5)(c5ccccc5)~[Re+]5(~[C-]#[O+])(~[C-]#[O+])(~P(c6ccccc6)(c6ccccc6)c6ccc(cc6)P~3(c3ccccc3)c3ccccc3)~n3cc(C)ccc3-c3ccc(C)cn~53)~n3cc(C)ccc3-c3ccc(C)cn~43)~n3cc(C)ccc3-2)c1
+|smiles=Cc1ccc2n(~[Re+]3(~[C-]#[O+])(~[C-]#[O+])(~P(c4ccccc4)(c4ccccc4)c4ccc(cc4)P(c4ccccc4)(c4ccccc4)~[Re+]4(~[C-]#[O+])(~[C-]#[O+])(~P(c5ccccc5)(c5ccccc5)c5ccc(cc5)P(c5ccccc5)(c5ccccc5)~[Re+]5(~[C-]#[O+])(~[C-]#[O+])(~P(c6ccccc6)(c6ccccc6)c6ccc(cc6)P~3(c3ccccc3)c3ccccc3)~n3cc(C)ccc3-c3ccc(C)cn~53)~n3cc(C)ccc3-c3ccc(C)cn~43)~n3cc(C)ccc3-2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
-|inchi=InChI=1S/3C30H24P2.3C12H12N2.6CO.3Re/c3*1-5-13-25(14-6-1)31(26-15-7-2-8-16-26)29-21-23-30(24-22-29)32(27-17-9-3-10-18-27)28-19-11-4-12-20-28;3*1-9-3-5-11(13-7-9)12-6-4-10(2)8-14-12;6*1-2;;;/h3*1-24H;3*3-8H,1-2H3;;;;;;;;;/q;;;;;;;;;;;;3*-1/p+6
+|inchi=InChI=1S/3C30H24P2.3C12H12N2.6CO.3F6P.3Re/c3*1-5-13-25(14-6-1)31(26-15-7-2-8-16-26)29-21-23-30(24-22-29)32(27-17-9-3-10-18-27)28-19-11-4-12-20-28;3*1-9-3-5-11(13-7-9)12-6-4-10(2)8-14-12;6*1-2;3*1-7(2,3,4,5)6;;;/h3*1-24H;3*3-8H,1-2H3;;;;;;;;;;;;/q;;;;;;;;;;;;6*-1/p+6
-|inchikey=PLFCAQQDZXBYLB-UHFFFAOYSA-T
+|inchikey=JLRZSCLFGATQEH-UHFFFAOYSA-T
 |width=200
 |height=200

Molecule:100877: Difference between revisions

Latest revision as of 13:46, 3 May 2024

Molecule is used on following pages

Current site

Topics