Molecule:100986: Difference between revisions

InChI	1S/C44H28N4O12S4.Co/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57;/h1-24H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);/q-2;+2/p-4/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChI-Key	ABAIMSUPKJFCMT-DAJBKUBHSA-J
SMILES	C1C2N3[Co]45N6C(=C(C7C=CC(=CC=7)S([O-])(=O)=O)C7=N4C(=C(C4C=CC(=CC=4)S([O-])(=O)=O)C4N5C(C=2C2C=CC(=CC=2)S([O-])(=O)=O)=CC=4)C=C7)C=CC=6C(C2C=CC(=CC=2)S([O-])(=O)=O)=C3C=1

Properties
CID	n/a
CAS	n/a
IUPAC-Name	n/a
Abbreviation	n/a
Trivialname	n/a
Exact mass	986.96274552764
Molecular formula	C44H24CoN4O12S4-4
LogP	n/a
Has vendors	n/a
Molecular role	n/a
Synonyms	n/a

← Older edit Newer edit →

VisualWikitext

Revision as of 15:37, 10 January 2025

‎

100986

Click here to copy MOL-file.

Click here to show SMILES and InChI.

‎

Molecule is used on following pages

publication

Photochemical CO2 Reduction Driven by Water-Soluble Copper(I) Photosensitizer with the Catalysis Accelerated by Multi-Electron Chargeable Cobalt Porphyrin

@@ Line 8: / Line 8: @@
 |moleculeKey=ABAIMSUPKJFCMT-DAJBKUBHSA-J
 |molOrRxn=
-   -INDIGO-01102515352D
+   -INDIGO-12112414562D
   0  0  0  0  0  0  0  0  0  0 V3000
@@ Line 27: / Line 27: @@
 M  V30 12 C -1.45206 -1.45206 0.0 0
 M  V30 13 C 1.707 0.667439 0.0 0
-M  V30 14 C 0.667439 1.707 0.0 0
+M  V30 14 C 1.707 -0.66744 0.0 0
-M  V30 15 C 0.667439 -1.707 0.0 0
+M  V30 15 C 0.667439 1.707 0.0 0
-M  V30 16 C -0.667438 1.707 0.0 0
+M  V30 16 C 0.667439 -1.707 0.0 0
-M  V30 17 C -0.667438 -1.707 0.0 0
+M  V30 17 C -0.667438 1.707 0.0 0
-M  V30 18 C -1.707 0.667439 0.0 0
+M  V30 18 C -0.667438 -1.707 0.0 0
-M  V30 19 C -1.707 -0.66744 0.0 0
+M  V30 19 C -1.707 0.667439 0.0 0
-M  V30 20 N 1.22208 0.0 0.0 0
+M  V30 20 C -1.707 -0.66744 0.0 0
-M  V30 21 N 0.0 1.22208 0.0 0
+M  V30 21 N 1.22208 0.0 0.0 0
-M  V30 22 N 0.0 -1.22208 0.0 0
+M  V30 22 N 0.0 1.22208 0.0 0
-M  V30 23 N -1.22208 0.0 0.0 0
+M  V30 23 N 0.0 -1.22208 0.0 0
-M  V30 24 Co 0.000201 -0.001705 0.0 0
+M  V30 24 N -1.22208 0.0 0.0 0
-M  V30 25 C -2.03542 2.03542 0.0 0
+M  V30 25 Co 0.000201 -0.001705 0.0 0
-M  V30 26 C 2.03542 2.03542 0.0 0
+M  V30 26 C -2.03542 2.03542 0.0 0
-M  V30 27 C -1.8219 2.83231 0.0 0
+M  V30 27 C 2.03542 2.03542 0.0 0
-M  V30 28 C -2.40526 3.41567 0.0 0
+M  V30 28 C -1.8219 2.83231 0.0 0
-M  V30 29 C -3.20215 3.20215 0.0 0
+M  V30 29 C -2.40526 3.41567 0.0 0
-M  V30 30 C -3.41567 2.40526 0.0 0
+M  V30 30 C -3.20215 3.20215 0.0 0
-M  V30 31 C -2.83231 1.8219 0.0 0
+M  V30 31 C -3.41567 2.40526 0.0 0
-M  V30 32 C 2.83231 1.8219 0.0 0
+M  V30 32 C -2.83231 1.8219 0.0 0
-M  V30 33 C 3.41568 2.40526 0.0 0
+M  V30 33 C 2.83231 1.8219 0.0 0
-M  V30 34 C 3.20215 3.20215 0.0 0
+M  V30 34 C 3.41568 2.40526 0.0 0
-M  V30 35 C 2.40526 3.41567 0.0 0
+M  V30 35 C 3.20215 3.20215 0.0 0
-M  V30 36 C 1.8219 2.83231 0.0 0
+M  V30 36 C 2.40526 3.41567 0.0 0
-M  V30 37 C 2.03542 -2.03542 0.0 0
+M  V30 37 C 1.8219 2.83231 0.0 0
-M  V30 38 C -2.03542 -2.03542 0.0 0
+M  V30 38 C 2.03542 -2.03542 0.0 0
-M  V30 39 C -2.83231 -1.8219 0.0 0
+M  V30 39 C -2.03542 -2.03542 0.0 0
-M  V30 40 C -3.41567 -2.40526 0.0 0
+M  V30 40 C -2.83231 -1.8219 0.0 0
-M  V30 41 C -3.20215 -3.20215 0.0 0
+M  V30 41 C -3.41567 -2.40526 0.0 0
-M  V30 42 C -2.40526 -3.41568 0.0 0
+M  V30 42 C -3.20215 -3.20215 0.0 0
-M  V30 43 C -1.8219 -2.83231 0.0 0
+M  V30 43 C -2.40526 -3.41568 0.0 0
-M  V30 44 C 1.8219 -2.83231 0.0 0
+M  V30 44 C -1.8219 -2.83231 0.0 0
-M  V30 45 C 2.40526 -3.41568 0.0 0
+M  V30 45 C 1.8219 -2.83231 0.0 0
-M  V30 46 C 3.20215 -3.20215 0.0 0
+M  V30 46 C 2.40526 -3.41568 0.0 0
-M  V30 47 C 3.41568 -2.40526 0.0 0
+M  V30 47 C 3.20215 -3.20215 0.0 0
-M  V30 48 C 2.83231 -1.8219 0.0 0
+M  V30 48 C 3.41568 -2.40526 0.0 0
-M  V30 49 S -3.78551 -3.78551 0.0 0
+M  V30 49 C 2.83231 -1.8219 0.0 0
-M  V30 50 O -3.20456 -4.36647 0.0 0
+M  V30 50 S -3.78551 -3.78551 0.0 0
-M  V30 51 O -4.36647 -3.20456 0.0 0
+M  V30 51 O -3.20456 -4.36647 0.0 0
-M  V30 52 O -4.36647 -4.36647 0.0 0 CHG=-1
+M  V30 52 O -4.36647 -3.20456 0.0 0
-M  V30 53 S 3.78551 -3.78551 0.0 0
+M  V30 53 O -4.36647 -4.36647 0.0 0 CHG=-1
-M  V30 54 O 4.36647 -3.20456 0.0 0
+M  V30 54 S 3.78551 -3.78551 0.0 0
-M  V30 55 O 3.20456 -4.36647 0.0 0
+M  V30 55 O 4.36647 -3.20456 0.0 0
-M  V30 56 O 4.36647 -4.36647 0.0 0 CHG=-1
+M  V30 56 O 3.20456 -4.36647 0.0 0
-M  V30 57 S 3.78551 3.78551 0.0 0
+M  V30 57 O 4.36647 -4.36647 0.0 0 CHG=-1
-M  V30 58 O 3.20456 4.36647 0.0 0
+M  V30 58 S 3.78551 3.78551 0.0 0
-M  V30 59 O 4.36647 3.20456 0.0 0
+M  V30 59 O 3.20456 4.36647 0.0 0
-M  V30 60 O 4.36647 4.36647 0.0 0 CHG=-1
+M  V30 60 O 4.36647 3.20456 0.0 0
-M  V30 61 S -3.78551 3.78551 0.0 0
+M  V30 61 O 4.36647 4.36647 0.0 0 CHG=-1
-M  V30 62 O -4.36647 3.20456 0.0 0
+M  V30 62 S -3.78551 3.78551 0.0 0
-M  V30 63 O -3.20456 4.36647 0.0 0
+M  V30 63 O -4.36647 3.20456 0.0 0
-M  V30 64 O -4.36647 4.36647 0.0 0 CHG=-1
+M  V30 64 O -3.20456 4.36647 0.0 0
-M  V30 65 C 1.707 -0.66744 0.0 0
+M  V30 65 O -4.36647 4.36647 0.0 0 CHG=-1
 M  V30 END ATOM
 M  V30 BEGIN BOND
-M  V30 1 2 49 50
+M  V30 1 2 50 51
-M  V30 2 2 49 51
+M  V30 2 2 50 52
-M  V30 3 1 49 52
+M  V30 3 1 50 53
-M  V30 4 1 41 49
+M  V30 4 1 42 50
-M  V30 5 2 53 54
+M  V30 5 2 54 55
-M  V30 6 2 53 55
+M  V30 6 2 54 56
-M  V30 7 1 53 56
+M  V30 7 1 54 57
-M  V30 8 1 46 53
+M  V30 8 1 47 54
-M  V30 9 2 57 58
+M  V30 9 2 58 59
-M  V30 10 2 57 59
+M  V30 10 2 58 60
-M  V30 11 1 57 60
+M  V30 11 1 58 61
-M  V30 12 1 34 57
+M  V30 12 1 35 58
-M  V30 13 2 61 62
+M  V30 13 2 62 63
-M  V30 14 2 61 63
+M  V30 14 2 62 64
-M  V30 15 1 61 64
+M  V30 15 1 62 65
-M  V30 16 1 29 61
+M  V30 16 1 30 62
 M  V30 17 2 2 1
 M  V30 18 1 4 3
@@ Line 103: / Line 103: @@
 M  V30 21 1 13 1
 M  V30 22 2 13 9
-M  V30 23 2 14 3
+M  V30 23 1 14 2
-M  V30 24 1 14 9
+M  V30 24 2 14 10
-M  V30 25 1 15 5
+M  V30 25 2 15 3
-M  V30 26 2 15 10
+M  V30 26 1 15 9
-M  V30 27 2 16 4
+M  V30 27 1 16 5
-M  V30 28 1 16 11
+M  V30 28 1 16 10
-M  V30 29 1 17 6
+M  V30 29 2 17 4
-M  V30 30 2 17 12
+M  V30 30 1 17 11
-M  V30 31 1 18 7
+M  V30 31 1 18 6
-M  V30 32 2 18 11
+M  V30 32 2 18 12
-M  V30 33 1 19 8
+M  V30 33 1 19 7
-M  V30 34 1 19 12
+M  V30 34 2 19 11
-M  V30 35 1 20 13
+M  V30 35 1 20 8
-M  V30 36 1 21 14
+M  V30 36 1 20 12
-M  V30 37 1 21 16
+M  V30 37 1 21 13
-M  V30 38 1 22 17
+M  V30 38 1 21 14
-M  V30 39 1 23 18
+M  V30 39 1 22 15
-M  V30 40 2 23 19
+M  V30 40 1 22 17
-M  V30 41 8 23 24
+M  V30 41 2 23 16
-M  V30 42 8 20 24
+M  V30 42 1 23 18
-M  V30 43 1 21 24
+M  V30 43 1 24 19
-M  V30 44 1 22 24
+M  V30 44 2 24 20
-M  V30 45 1 11 25
+M  V30 45 1 24 25
-M  V30 46 1 9 26
+M  V30 46 1 21 25
-M  V30 47 2 25 27
+M  V30 47 1 22 25
-M  V30 48 1 27 28
+M  V30 48 1 23 25
-M  V30 49 2 28 29
+M  V30 49 1 11 26
-M  V30 50 1 29 30
+M  V30 50 1 9 27
-M  V30 51 2 30 31
+M  V30 51 2 26 28
-M  V30 52 1 31 25
+M  V30 52 1 28 29
-M  V30 53 2 26 32
+M  V30 53 2 29 30
-M  V30 54 1 32 33
+M  V30 54 1 30 31
-M  V30 55 2 33 34
+M  V30 55 2 31 32
-M  V30 56 1 34 35
+M  V30 56 1 32 26
-M  V30 57 2 35 36
+M  V30 57 2 27 33
-M  V30 58 1 36 26
+M  V30 58 1 33 34
-M  V30 59 1 10 37
+M  V30 59 2 34 35
-M  V30 60 1 12 38
+M  V30 60 1 35 36
-M  V30 61 2 38 39
+M  V30 61 2 36 37
-M  V30 62 1 39 40
+M  V30 62 1 37 27
-M  V30 63 2 40 41
+M  V30 63 1 10 38
-M  V30 64 1 41 42
+M  V30 64 1 12 39
-M  V30 65 2 42 43
+M  V30 65 2 39 40
-M  V30 66 1 43 38
+M  V30 66 1 40 41
-M  V30 67 2 37 44
+M  V30 67 2 41 42
-M  V30 68 1 44 45
+M  V30 68 1 42 43
-M  V30 69 2 45 46
+M  V30 69 2 43 44
-M  V30 70 1 46 47
+M  V30 70 1 44 39
-M  V30 71 2 47 48
+M  V30 71 2 38 45
-M  V30 72 1 48 37
+M  V30 72 1 45 46
-M  V30 73 1 22 15
+M  V30 73 2 46 47
-M  V30 74 2 20 65
+M  V30 74 1 47 48
-M  V30 75 1 65 2
+M  V30 75 2 48 49
-M  V30 76 1 65 10
+M  V30 76 1 49 38
 M  V30 END BOND
 M  V30 BEGIN SGROUP
-M  V30 1 SUP 1 ATOMS=(4 49 50 51 52) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0-
+M  V30 1 SUP 1 ATOMS=(4 50 51 52 53) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0-
 M  V30 00000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000-
 M  V30  0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0000-
 M  V30 00) LABEL="SO3-"
-M  V30 2 SUP 2 ATOMS=(4 53 54 55 56) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0-
+M  V30 2 SUP 2 ATOMS=(4 54 55 56 57) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0-
 M  V30 00000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000-
 M  V30  0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0000-
 M  V30 00) LABEL="SO3-"
-M  V30 3 SUP 3 ATOMS=(4 57 58 59 60) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0-
+M  V30 3 SUP 3 ATOMS=(4 58 59 60 61) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0-
 M  V30 00000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000-
 M  V30  0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0000-
 M  V30 00) LABEL="SO3-"
-M  V30 4 SUP 4 ATOMS=(4 61 62 63 64) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0-
+M  V30 4 SUP 4 ATOMS=(4 62 63 64 65) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0-
 M  V30 00000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000-
 M  V30  0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0000-
@@ Line 178: / Line 178: @@
 M  V30 END CTAB
 M  END
+|smiles=C1C2N3[Co]45N6C(=C(C7C=CC(=CC=7)S([O-])(=O)=O)C7=N4C(=C(C4C=CC(=CC=4)S([O-])(=O)=O)C4N5C(C=2C2C=CC(=CC=2)S([O-])(=O)=O)=CC=4)C=C7)C=CC=6C(C2C=CC(=CC=2)S([O-])(=O)=O)=C3C=1
-|smiles=C1C2N3=C(C(C4C=CC(=CC=4)S([O-])(=O)=O)=C4N5[Co]~33N6C(C(C7C=CC(=CC=7)S([O-])(=O)=O)=C7N~3=C(C(C3C=CC(=CC=3)S([O-])(=O)=O)=C5C=C4)C=C7)=CC=C6C=2C2C=CC(=CC=2)S([O-])(=O)=O)C=1
 |inchi=1S/C44H28N4O12S4.Co/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57;/h1-24H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);/q-2;+2/p-4/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
 |inchikey=ABAIMSUPKJFCMT-DAJBKUBHSA-J

Molecule:100986: Difference between revisions

Revision as of 15:37, 10 January 2025

Molecule is used on following pages

Current site

Topics