Molecule:100663: Difference between revisions

InChI	1S/2C12H9N3.4C5H5NS.2Ni/c21-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;47-5-3-1-2-4-6-5;;/h21-8H,(H,14,15);41-4H,(H,6,7);;/q;;;;;;2*+2/p-4
InChI-Key	BAINVXPAYKQKOW-UHFFFAOYSA-J
SMILES	C1C=CC=N2[Ni+2]3([S-]C4N3=CC=CC=4)3([S-]C4=CC=CC=N43)N3=C(NC4C=CC=CC=43)C=12.C1C=CC=C2NC3C4C=CC=CN=4[Ni+2]4([S-]C5C=CC=CN=54)4(N5C([S-]4)=CC=CC=5)N=3C=12

Properties
CID	n/a
CAS	n/a
IUPAC-Name	n/a
Abbreviation	Ni(pbi)(pyS)2
Trivialname	n/a
Exact mass	473.027880444
Molecular formula	C22H17N5NiS2
LogP	n/a
Has vendors	n/a
Molecular role	n/a
Synonyms	n/a

Revision as of 10:07, 1 December 2023

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Click here to copy MOL-file.

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Molecule is used on following pages

topic

publication

Visible-Light Photocatalytic Conversion of Carbon Dioxide by Ni(II) Complexes with N4S2 Coordination: Highly Efficient and Selective Production of Formate
Photocatalytic Carbon Dioxide Reduction Using Nickel Complexes as Catalysts

investigation

Visible-Light Photocatalytic Conversion of Carbon Dioxide by Ni(II) Complexes with N4S2 Coordination: Highly Efficient and Selective Production of Formate/Table 1

@@ Line 1: / Line 1: @@
 {{Molecule
 |abbrev=Ni(pbi)(pyS)2
-|moleculeKey=CLQAFMRCKIGWOF-UHFFFAOYSA-L
+|moleculeKey=BAINVXPAYKQKOW-UHFFFAOYSA-J
 |molOrRxn=
    -INDIGO-12012310062D
@@ Line 7: / Line 7: @@
   0  0  0  0  0  0  0  0  0  0 V3000
 M  V30 BEGIN CTAB
-M  V30 COUNTS 30 37 0 0 0
+M  V30 COUNTS 60 74 0 0 0
 M  V30 BEGIN ATOM
-M  V30 1 C 18.0492 -3.80037 0.0 0
+M  V30 1 C 4.22629 -7.80601 0.0 0
-M  V30 2 C 16.551 -4.66594 0.0 0
+M  V30 2 N 5.90948 -7.56855 0.0 0
-M  V30 3 C 17.5486 -4.66687 0.0 0
+M  V30 3 C 4.96703 -7.24549 0.0 0
-M  V30 4 C 16.0505 -3.7991 0.0 0
+M  V30 4 C 6.08213 -8.50205 0.0 0
-M  V30 5 C 17.5467 -2.93006 0.0 0
+M  V30 5 C 4.36141 -8.74382 0.0 0
-M  V30 6 C 16.5467 -2.93586 0.0 0
+M  V30 6 C 5.29809 -9.11534 0.0 0
-M  V30 7 N 17.8561 -5.61599 0.0 0
+M  V30 7 C 4.92207 -6.38756 0.0 0
-M  V30 8 C 17.0484 -6.20166 0.0 0
+M  V30 8 N 4.11814 -5.81174 0.0 0
-M  V30 9 N 16.2418 -5.61448 0.0 0
+M  V30 9 C 4.47217 -4.9117 0.0 0
-M  V30 10 C 17.0484 -7.20166 0.0 0
+M  V30 10 C 5.45493 -4.93524 0.0 0
-M  V30 11 C 17.915 -8.69932 0.0 0
+M  V30 11 N 5.71267 -5.91607 0.0 0
-M  V30 12 N 17.9153 -7.70168 0.0 0
+M  V30 12 C 3.95563 -4.10265 0.0 0
-M  V30 13 C 17.0485 -9.20037 0.0 0
+M  V30 13 C 4.43773 -3.2562 0.0 0
-M  V30 14 C 16.1784 -7.70471 0.0 0
+M  V30 14 C 5.97573 -4.1409 0.0 0
-M  V30 15 C 16.1849 -8.70477 0.0 0
+M  V30 15 C 5.46132 -3.25564 0.0 0
-M  V30 16 C 22.1493 -5.41552 0.0 0
+M  V30 16 C 8.19043 -5.02095 0.0 0
-M  V30 17 C 20.6506 -4.55079 0.0 0
+M  V30 17 C 9.64906 -4.15013 0.0 0
-M  V30 18 N 21.1486 -5.41524 0.0 0
+M  V30 18 C 8.6395 -4.13871 0.0 0
-M  V30 19 C 21.151 -3.68395 0.0 0
+M  V30 19 C 10.0934 -5.02704 0.0 0
-M  V30 20 C 22.6518 -4.54522 0.0 0
+M  V30 20 N 8.55109 -5.74026 0.0 0
-M  V30 21 C 22.1467 -3.68204 0.0 0
+M  V30 21 C 9.5156 -5.85055 0.0 0
-M  V30 22 C 22.1993 -9.39052 0.0 0
+M  V30 22 N 8.5589 -7.14296 0.0 0
-M  V30 23 C 20.7006 -8.52579 0.0 0
+M  V30 23 C 10.2084 -7.55589 0.0 0
-M  V30 24 C 21.1986 -9.39023 0.0 0
+M  V30 24 C 9.5038 -6.86005 0.0 0
-M  V30 25 N 21.201 -7.65895 0.0 0
+M  V30 25 C 9.92498 -8.50582 0.0 0
-M  V30 26 C 22.7018 -8.52022 0.0 0
+M  V30 26 C 8.33576 -7.91156 0.0 0
-M  V30 27 C 22.1967 -7.65704 0.0 0
+M  V30 27 C 8.93402 -8.69908 0.0 0
-M  V30 28 S 19.6506 -4.55033 0.0 0 CHG=-1
+M  V30 28 S 7.12277 -8.08302 0.0 0 CHG=-1
-M  V30 29 S 19.7006 -8.52533 0.0 0 CHG=-1
+M  V30 29 Ni 7.04952 -6.51544 0.0 0 CHG=2
-M  V30 30 Ni 19.647 -6.42481 0.0 0 CHG=2
+M  V30 30 S 6.97788 -5.00244 0.0 0 CHG=-1
+M  V30 31 C 18.0492 -3.80037 0.0 0
+M  V30 32 C 16.551 -4.66594 0.0 0
+M  V30 33 C 17.5486 -4.66687 0.0 0
+M  V30 34 C 16.0505 -3.7991 0.0 0
+M  V30 35 C 17.5467 -2.93006 0.0 0
+M  V30 36 C 16.5467 -2.93586 0.0 0
+M  V30 37 N 17.8561 -5.61599 0.0 0
+M  V30 38 C 17.0484 -6.20166 0.0 0
+M  V30 39 N 16.2418 -5.61448 0.0 0
+M  V30 40 C 17.0484 -7.20166 0.0 0
+M  V30 41 C 17.915 -8.69932 0.0 0
+M  V30 42 N 17.9153 -7.70168 0.0 0
+M  V30 43 C 17.0485 -9.20037 0.0 0
+M  V30 44 C 16.1784 -7.70471 0.0 0
+M  V30 45 C 16.1849 -8.70477 0.0 0
+M  V30 46 C 22.1493 -5.41552 0.0 0
+M  V30 47 C 20.6506 -4.55079 0.0 0
+M  V30 48 N 21.1486 -5.41524 0.0 0
+M  V30 49 C 21.151 -3.68395 0.0 0
+M  V30 50 C 22.6518 -4.54522 0.0 0
+M  V30 51 C 22.1467 -3.68204 0.0 0
+M  V30 52 C 22.1993 -9.39052 0.0 0
+M  V30 53 C 20.7006 -8.52579 0.0 0
+M  V30 54 C 21.1986 -9.39023 0.0 0
+M  V30 55 N 21.201 -7.65895 0.0 0
+M  V30 56 C 22.7018 -8.52022 0.0 0
+M  V30 57 C 22.1967 -7.65704 0.0 0
+M  V30 58 S 19.6506 -4.55033 0.0 0 CHG=-1
+M  V30 59 S 19.7006 -8.52533 0.0 0 CHG=-1
+M  V30 60 Ni 19.647 -6.42481 0.0 0 CHG=2
 M  V30 END ATOM
 M  V30 BEGIN BOND
@@ Line 48: / Line 78: @@
 M  V30 6 1 6 4
 M  V30 7 1 3 7
-M  V30 8 2 7 8
+M  V30 8 1 7 8
 M  V30 9 1 8 9
-M  V30 10 1 9 2
+M  V30 10 2 9 10
-M  V30 11 1 8 10
+M  V30 11 1 10 11
-M  V30 12 2 12 10
+M  V30 12 2 11 7
-M  V30 13 2 13 11
+M  V30 13 2 13 12
 M  V30 14 1 10 14
-M  V30 15 1 11 12
+M  V30 15 1 12 9
 M  V30 16 2 14 15
 M  V30 17 1 15 13
@@ Line 70: / Line 100: @@
 M  V30 28 2 26 27
 M  V30 29 1 27 25
-M  V30 30 1 17 28
+M  V30 30 1 26 28
-M  V30 31 1 23 29
+M  V30 31 10 20 29
-M  V30 32 10 7 30
+M  V30 32 10 11 29
-M  V30 33 10 30 28
+M  V30 33 10 2 29
-M  V30 34 10 18 30
+M  V30 34 10 22 29
-M  V30 35 10 30 25
+M  V30 35 10 28 29
-M  V30 36 10 29 30
+M  V30 36 1 16 30
-M  V30 37 10 30 12
+M  V30 37 10 30 29
+M  V30 38 2 33 31
+M  V30 39 2 34 32
+M  V30 40 1 31 35
+M  V30 41 1 32 33
+M  V30 42 2 35 36
+M  V30 43 1 36 34
+M  V30 44 1 33 37
+M  V30 45 2 37 38
+M  V30 46 1 38 39
+M  V30 47 1 39 32
+M  V30 48 1 38 40
+M  V30 49 2 42 40
+M  V30 50 2 43 41
+M  V30 51 1 40 44
+M  V30 52 1 41 42
+M  V30 53 2 44 45
+M  V30 54 1 45 43
+M  V30 55 2 48 46
+M  V30 56 2 49 47
+M  V30 57 1 46 50
+M  V30 58 1 47 48
+M  V30 59 2 50 51
+M  V30 60 1 51 49
+M  V30 61 2 54 52
+M  V30 62 2 55 53
+M  V30 63 1 52 56
+M  V30 64 1 53 54
+M  V30 65 2 56 57
+M  V30 66 1 57 55
+M  V30 67 1 47 58
+M  V30 68 1 53 59
+M  V30 69 10 37 60
+M  V30 70 10 60 58
+M  V30 71 10 48 60
+M  V30 72 10 60 55
+M  V30 73 10 59 60
+M  V30 74 10 60 42
 M  V30 END BOND
 M  V30 END CTAB
 M  END
-|smiles=C1C=CC=C2NC3C4C=CC=CN=4[Ni+2]4([S-]C5C=CC=CN=54)4(N5C([S-]4)=CC=CC=5)N=3C=12
+|smiles=C1C=CC=N2[Ni+2]3([S-]C4N3=CC=CC=4)3([S-]C4=CC=CC=N43)N3=C(NC4C=CC=CC=43)C=12.C1C=CC=C2NC3C4C=CC=CN=4[Ni+2]4([S-]C5C=CC=CN=54)4(N5C([S-]4)=CC=CC=5)N=3C=12
-|inchi=1S/C12H9N3.2C5H5NS.Ni/c1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;2*7-5-3-1-2-4-6-5;/h1-8H,(H,14,15);2*1-4H,(H,6,7);/q;;;+2/p-2
+|inchi=1S/2C12H9N3.4C5H5NS.2Ni/c2*1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;4*7-5-3-1-2-4-6-5;;/h2*1-8H,(H,14,15);4*1-4H,(H,6,7);;/q;;;;;;2*+2/p-4
-|inchikey=CLQAFMRCKIGWOF-UHFFFAOYSA-L
+|inchikey=BAINVXPAYKQKOW-UHFFFAOYSA-J
 |width=200
 |height=200

Molecule:100663: Difference between revisions

Revision as of 10:07, 1 December 2023

Molecule is used on following pages

Current site

Topics