Molecule:100799: Difference between revisions

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

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

‎

100799

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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=LHOOHFHVSCYQHJ-UHFFFAOYSA-N
+|moleculeKey=YYUMPZQZVFYISY-UHFFFAOYSA-L
 |molOrRxn=
-   -INDIGO-02272416562D
+   -INDIGO-02282410352D
   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 6.00187 -5.51144 0.0 0 CFG=1
+M  V30 1 N 6.00187 -5.51144 0.0 0
 M  V30 2 C 5.53652 -6.31745 0.0 0
 M  V30 3 C 6.00187 -7.12346 0.0 0
@@ Line 25: / Line 25: @@
 M  V30 10 C 6.07158 -6.28748 0.0 0
 M  V30 11 S 6.73798 -5.9152 0.0 0
-M  V30 12 N 12.1667 -5.46491 0.0 0 CFG=1
+M  V30 12 N 12.1667 -5.46491 0.0 0
 M  V30 13 C 12.5929 -6.37216 0.0 0
 M  V30 14 C 12.1434 -7.04674 0.0 0
@@ Line 60: / Line 60: @@
 M  V30 45 C 10.5996 -6.41849 0.0 0
 M  V30 46 C 10.69 -8.21535 0.0 0
+M  V30 47 Cl 13.95 -2.275 0.0 0
+M  V30 48 O 13.95 -1.275 0.0 0
+M  V30 49 O 12.95 -2.275 0.0 0
+M  V30 50 O 14.95 -2.275 0.0 0 CHG=-1
+M  V30 51 O 13.95 -3.275 0.0 0
+M  V30 52 Cl 13.875 -8.75 0.0 0
+M  V30 53 O 13.875 -7.75 0.0 0
+M  V30 54 O 12.875 -8.75 0.0 0
+M  V30 55 O 14.875 -8.75 0.0 0 CHG=-1
+M  V30 56 O 13.875 -9.75 0.0 0
+M  V30 57 B 4.225 -2.15 0.0 0 CHG=-1
+M  V30 58 F 5.225 -2.15 0.0 0
+M  V30 59 F 3.225 -2.15 0.0 0
+M  V30 60 F 4.225 -1.15 0.0 0
+M  V30 61 F 4.225 -3.15 0.0 0
 M  V30 END ATOM
 M  V30 BEGIN BOND
@@ Line 118: / Line 133: @@
 M  V30 55 1 33 46
 M  V30 56 1 46 15
+M  V30 57 2 47 48
+M  V30 58 2 47 49
+M  V30 59 1 47 50
+M  V30 60 2 47 51
+M  V30 61 2 52 53
+M  V30 62 2 52 54
+M  V30 63 1 52 55
+M  V30 64 2 52 56
+M  V30 65 1 57 58
+M  V30 66 1 57 59
+M  V30 67 1 57 60
+M  V30 68 1 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=C(CN6[Co+2]78N9CC%10C=C(C=CC=%10)CS([Cu+]14S(CC1C=CC=C(CN7CCN8(CC6)CC9)C=1)CC2)CC3)C=CC=5
+|smiles=N123CCS4CC5C=C(CN6[Co+2]78N9CC%10C=C(C=CC=%10)CS([Cu+]14S(CC1C=CC=C(CN7CCN8(CC6)CC9)C=1)CC2)CC3)C=CC=5.Cl(=O)([O-])(=O)=O.Cl(=O)([O-])(=O)=O.[B-](F)(F)(F)F
-|inchi=1S/C36H51N5S3.Co.Cu/c1-4-31-22-34(7-1)28-42-19-16-41-17-20-43-29-35-8-2-5-32(23-35)26-38-11-14-40(13-10-37-25-31)15-12-39-27-33-6-3-9-36(24-33)30-44-21-18-41;;/h1-9,22-24,37-39H,10-21,25-30H2;;/q;+2;+1
+|inchi=1S/C36H51N5S3.BF4.2ClHO4.Co.Cu/c1-4-31-22-34(7-1)28-42-19-16-41-17-20-43-29-35-8-2-5-32(23-35)26-38-11-14-40(13-10-37-25-31)15-12-39-27-33-6-3-9-36(24-33)30-44-21-18-41;3*2-1(3,4)5;;/h1-9,22-24,37-39H,10-21,25-30H2;;2*(H,2,3,4,5);;/q;-1;;;+2;+1/p-2
-|inchikey=LHOOHFHVSCYQHJ-UHFFFAOYSA-N
+|inchikey=YYUMPZQZVFYISY-UHFFFAOYSA-L
-|width=300px
+|width=300
-|height=200px
+|height=200
 |float=none
 |parent=
 }}

Molecule:100799: Difference between revisions

Latest revision as of 09:23, 6 May 2024

Molecule is used on following pages

Current site

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