Molecule:100897: Difference between revisions

InChI	1S/C36H51N5S3.BF4.2ClHO4.Co.Cu/c1-7-34-8-2-31(1)25-37-13-16-40-17-14-38-26-32-3-9-35(10-4-32)29-43-23-20-41(19-22-42-28-34)21-24-44-30-36-11-5-33(6-12-36)27-39-15-18-40;32-1(3,4)5;;/h1-12,37-39H,13-30H2;;2(H,2,3,4,5);;/q;-1;;;+2;+1/p-2
InChI-Key	ZJWUZKWEYJRKJX-UHFFFAOYSA-L
SMILES	N123CCS4CC5C=CC(CN6[Co+2]78N9CC%10C=CC(CS([Cu+]14S(CC1C=CC(CN7CCN8(CC6)CC9)=CC=1)CC2)CC3)=CC=%10)=CC=5.[B-](F)(F)(F)F.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]

Properties
CID	n/a
CAS	n/a
IUPAC-Name	n/a
Abbreviation	n/a
Trivialname	n/a
Exact mass	1056.093392732
Molecular formula	C36H51BCl2CoCuF4N5O8S3
LogP	n/a
Has vendors	n/a
Molecular role	n/a
Synonyms	n/a

Latest revision as of 09:23, 6 May 2024

‎

100897

Click here to copy MOL-file.

Click here to show SMILES and InChI.

‎

Molecule is used on following pages

publication

A Cu(I) Co(II) cryptate for the visible light-driven reduction of CO2

investigation

A Cu(I) Co(II) cryptate for the visible light-driven reduction of CO2/Photocatalytic reduction of CO2

@@ Line 2: / Line 2: @@
 |trivialname=
 |abbrev=
-|molecularFormula=C<sub>36</sub>H<sub>51</sub>CoCuN<sub>5</sub>S<sub>3</sub>+<sub>3</sub>
+|molecularFormula=C<sub>36</sub>H<sub>51</sub>BCl<sub>2</sub>CoCuF<sub>4</sub>N<sub>5</sub>O<sub>8</sub>S<sub>3</sub>
-|molecularMass=771.19180639227
+|molecularMass=1056.093392732
 |synonyms=
 |hasVendors=
-|moleculeKey=NYEUZEJHYNCIQK-UHFFFAOYSA-N
+|moleculeKey=ZJWUZKWEYJRKJX-UHFFFAOYSA-L
 |molOrRxn=
-   -INDIGO-02272417152D
+   -INDIGO-02282410462D
   0  0  0  0  0  0  0  0  0  0 V3000
 M  V30 BEGIN CTAB
-M  V30 COUNTS 46 56 0 0 0
+M  V30 COUNTS 61 68 0 0 0
 M  V30 BEGIN ATOM
-M  V30 1 N 6.37687 -5.58644 0.0 0 CFG=1
+M  V30 1 N 6.37687 -5.58644 0.0 0
 M  V30 2 C 5.91152 -6.39245 0.0 0
 M  V30 3 C 6.37687 -7.19845 0.0 0
@@ Line 25: / Line 25: @@
 M  V30 10 C 6.44658 -6.36248 0.0 0
 M  V30 11 S 7.11298 -5.9902 0.0 0
-M  V30 12 N 12.5417 -5.53991 0.0 0 CFG=1
+M  V30 12 N 12.5417 -5.53991 0.0 0
 M  V30 13 C 12.9679 -6.44716 0.0 0
 M  V30 14 C 12.5184 -7.12174 0.0 0
@@ Line 60: / Line 60: @@
 M  V30 45 C 7.56638 -8.33938 0.0 0
 M  V30 46 C 11.3091 -8.44771 0.0 0
+M  V30 47 B 4.575 -2.3 0.0 0 CHG=-1
+M  V30 48 F 5.575 -2.3 0.0 0
+M  V30 49 F 3.575 -2.3 0.0 0
+M  V30 50 F 4.575 -1.3 0.0 0
+M  V30 51 F 4.575 -3.3 0.0 0
+M  V30 52 Cl 15.175 -2.625 0.0 0
+M  V30 53 O 16.175 -2.625 0.0 0 CHG=-1
+M  V30 54 O 14.175 -2.625 0.0 0
+M  V30 55 O 15.175 -1.625 0.0 0
+M  V30 56 O 15.175 -3.625 0.0 0
+M  V30 57 Cl 15.075 -8.925 0.0 0
+M  V30 58 O 16.075 -8.925 0.0 0 CHG=-1
+M  V30 59 O 14.075 -8.925 0.0 0
+M  V30 60 O 15.075 -7.925 0.0 0
+M  V30 61 O 15.075 -9.925 0.0 0
 M  V30 END ATOM
 M  V30 BEGIN BOND
@@ Line 118: / Line 133: @@
 M  V30 55 1 32 46
 M  V30 56 1 46 15
+M  V30 57 1 47 48
+M  V30 58 1 47 49
+M  V30 59 1 47 50
+M  V30 60 1 47 51
+M  V30 61 1 52 53
+M  V30 62 2 52 54
+M  V30 63 2 52 55
+M  V30 64 2 52 56
+M  V30 65 1 57 58
+M  V30 66 2 57 59
+M  V30 67 2 57 60
+M  V30 68 2 57 61
 M  V30 END BOND
-M  V30 BEGIN COLLECTION
-M  V30 MDLV30/STEABS ATOMS=(2 1 12)
-M  V30 END COLLECTION
 M  V30 END CTAB
 M  END
-|smiles=N123CCS4CC5C=CC(CN6[Co+2]78N9CC%10C=CC(CS([Cu+]14S(CC1C=CC(CN7CCN8(CC6)CC9)=CC=1)CC2)CC3)=CC=%10)=CC=5
+|smiles=N123CCS4CC5C=CC(CN6[Co+2]78N9CC%10C=CC(CS([Cu+]14S(CC1C=CC(CN7CCN8(CC6)CC9)=CC=1)CC2)CC3)=CC=%10)=CC=5.[B-](F)(F)(F)F.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
-|inchi=1S/C36H51N5S3.Co.Cu/c1-7-34-8-2-31(1)25-37-13-16-40-17-14-38-26-32-3-9-35(10-4-32)29-43-23-20-41(19-22-42-28-34)21-24-44-30-36-11-5-33(6-12-36)27-39-15-18-40;;/h1-12,37-39H,13-30H2;;/q;+2;+1
+|inchi=1S/C36H51N5S3.BF4.2ClHO4.Co.Cu/c1-7-34-8-2-31(1)25-37-13-16-40-17-14-38-26-32-3-9-35(10-4-32)29-43-23-20-41(19-22-42-28-34)21-24-44-30-36-11-5-33(6-12-36)27-39-15-18-40;3*2-1(3,4)5;;/h1-12,37-39H,13-30H2;;2*(H,2,3,4,5);;/q;-1;;;+2;+1/p-2
-|inchikey=NYEUZEJHYNCIQK-UHFFFAOYSA-N
+|inchikey=ZJWUZKWEYJRKJX-UHFFFAOYSA-L
-|width=300px
+|width=300
-|height=200px
+|height=200
 |float=none
 |parent=
 }}

Molecule:100897: Difference between revisions

Latest revision as of 09:23, 6 May 2024

Molecule is used on following pages

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