Molecule:100664: Difference between revisions

InChI	1S/C12H8N2S.2C5H5NS.Ni/c1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;27-5-3-1-2-4-6-5;/h1-8H;21-4H,(H,6,7);/q;;;+2/p-2
InChI-Key	BDPUYSVREMMVBP-UHFFFAOYSA-L
SMILES	C1C=C2SC3C4C=CC=CN=4[Ni+2]4(N5C=CC=CC=5[S-]4)4(N5C=CC=CC=5[S-]4)N=3C2=CC=1

Properties
CID	n/a
CAS	n/a
IUPAC-Name	n/a
Abbreviation	Ni(pbt)(pyS)2
Trivialname	n/a
Exact mass	492.004702476
Molecular formula	C22H18N4NiS3
LogP	n/a
Has vendors	n/a
Molecular role	n/a
Synonyms	n/a

Revision as of 10:04, 1 December 2023

‎

Ni(pbt)(pyS)2

Click here to copy MOL-file.

Click here to show SMILES and InChI.

‎

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 3: / Line 3: @@
 |moleculeKey=BDPUYSVREMMVBP-UHFFFAOYSA-L
 |molOrRxn=
-   -INDIGO-01252311232D
+   -INDIGO-12012310032D
   0  0  0  0  0  0  0  0  0  0 V3000
@@ Line 9: / Line 9: @@
 M  V30 COUNTS 30 37 0 0 0
 M  V30 BEGIN ATOM
-M  V30 1 C 4.11328 -6.99588 0.0 0
+M  V30 1 C 15.5608 -2.76896 0.0 0
-M  V30 2 N 5.97043 -6.96694 0.0 0
+M  V30 2 C 17.0595 -3.6337 0.0 0
-M  V30 3 C 5.06556 -6.51543 0.0 0
+M  V30 3 C 16.5615 -2.76925 0.0 0
-M  V30 4 C 5.83962 -7.95822 0.0 0
+M  V30 4 C 16.559 -4.50054 0.0 0
-M  V30 5 C 4.04457 -7.85785 0.0 0
+M  V30 5 C 15.0583 -3.63927 0.0 0
-M  V30 6 C 4.80838 -8.37469 0.0 0
+M  V30 6 C 15.5634 -4.50245 0.0 0
-M  V30 7 N 8.53748 -6.34335 0.0 0
+M  V30 7 N 16.8686 -5.44692 0.0 0
-M  V30 8 C 10.0947 -6.56358 0.0 0
+M  V30 8 C 16.0642 -6.03374 0.0 0
-M  V30 9 C 9.28611 -6.01049 0.0 0
+M  V30 9 S 15.2575 -5.45001 0.0 0
-M  V30 10 C 10.0878 -7.47584 0.0 0
+M  V30 10 C 16.0642 -7.03374 0.0 0
-M  V30 11 C 8.46263 -7.17926 0.0 0
+M  V30 11 C 16.9308 -8.5314 0.0 0
-M  V30 12 C 9.29975 -7.86191 0.0 0
+M  V30 12 N 16.9311 -7.53376 0.0 0
-M  V30 13 C 9.72395 -4.21259 0.0 0
+M  V30 13 C 16.0643 -9.03245 0.0 0
-M  V30 14 N 8.38205 -4.95994 0.0 0
+M  V30 14 C 15.1942 -7.5368 0.0 0
-M  V30 15 C 9.17536 -4.97982 0.0 0
+M  V30 15 C 15.2007 -8.53685 0.0 0
-M  V30 16 C 8.08655 -4.2472 0.0 0
+M  V30 16 C 20.0651 -3.72702 0.0 0
-M  V30 17 C 9.46404 -3.43675 0.0 0
+M  V30 17 C 21.5638 -4.59175 0.0 0
-M  V30 18 C 8.6765 -3.34062 0.0 0
+M  V30 18 C 21.0658 -3.72731 0.0 0
-M  V30 19 C 5.01674 -5.7858 0.0 0
+M  V30 19 C 21.0633 -5.45859 0.0 0
-M  V30 20 S 4.32965 -5.22897 0.0 0
+M  V30 20 C 19.5626 -4.59733 0.0 0
-M  V30 21 C 4.62248 -4.40093 0.0 0
+M  V30 21 N 20.0676 -5.46051 0.0 0
-M  V30 22 C 5.63863 -4.4363 0.0 0
+M  V30 22 C 19.5888 -8.35733 0.0 0
-M  V30 23 N 5.96848 -5.24313 0.0 0
+M  V30 23 C 21.0871 -7.49176 0.0 0
-M  V30 24 C 4.18681 -3.69801 0.0 0
+M  V30 24 N 20.0894 -7.49083 0.0 0
-M  V30 25 C 4.65187 -2.96412 0.0 0
+M  V30 25 C 21.5875 -8.3586 0.0 0
-M  V30 26 C 5.99621 -3.7537 0.0 0
+M  V30 26 C 20.0913 -9.22763 0.0 0
-M  V30 27 C 5.57138 -2.99334 0.0 0
+M  V30 27 C 21.0914 -9.22184 0.0 0
-M  V30 28 S 7.16543 -4.54732 0.0 0
+M  V30 28 S 18.5626 -4.60023 0.0 0 CHG=-1
-M  V30 29 S 7.45355 -7.19354 0.0 0
+M  V30 29 S 18.5888 -8.35718 0.0 0 CHG=-1
-M  V30 30 Ni 7.28742 -5.90094 0.0 0
+M  V30 30 Ni 18.5846 -6.42192 0.0 0 CHG=2
 M  V30 END ATOM
 M  V30 BEGIN BOND
@@ Line 47: / Line 47: @@
 M  V30 5 2 5 6
 M  V30 6 1 6 4
-M  V30 7 2 9 7
+M  V30 7 1 4 7
-M  V30 8 2 10 8
+M  V30 8 2 7 8
-M  V30 9 1 7 11
+M  V30 9 1 8 9
-M  V30 10 1 8 9
+M  V30 10 1 9 6
-M  V30 11 2 11 12
+M  V30 11 1 8 10
-M  V30 12 1 12 10
+M  V30 12 2 12 10
-M  V30 13 2 15 13
+M  V30 13 2 13 11
-M  V30 14 2 16 14
+M  V30 14 1 10 14
-M  V30 15 1 13 17
+M  V30 15 1 11 12
-M  V30 16 1 14 15
+M  V30 16 2 14 15
-M  V30 17 2 17 18
+M  V30 17 1 15 13
-M  V30 18 1 18 16
+M  V30 18 2 18 16
-M  V30 19 1 3 19
+M  V30 19 2 19 17
-M  V30 20 1 19 20
+M  V30 20 1 16 20
-M  V30 21 1 20 21
+M  V30 21 1 17 18
-M  V30 22 2 21 22
+M  V30 22 2 20 21
-M  V30 23 1 22 23
+M  V30 23 1 21 19
-M  V30 24 2 23 19
+M  V30 24 2 24 22
-M  V30 25 2 25 24
+M  V30 25 2 25 23
 M  V30 26 1 22 26
-M  V30 27 1 24 21
+M  V30 27 1 23 24
 M  V30 28 2 26 27
 M  V30 29 1 27 25
-M  V30 30 1 16 28
+M  V30 30 1 20 28
-M  V30 31 1 11 29
+M  V30 31 1 22 29
-M  V30 32 8 29 30
+M  V30 32 10 7 30
-M  V30 33 8 28 30
+M  V30 33 10 30 28
-M  V30 34 10 14 30
+M  V30 34 10 21 30
-M  V30 35 10 7 30
+M  V30 35 10 29 30
-M  V30 36 10 2 30
+M  V30 36 10 30 12
-M  V30 37 10 23 30
+M  V30 37 10 30 24
 M  V30 END BOND
 M  V30 END CTAB
 M  END
-|smiles=C1C=CC=N2[Ni](N3=C(SC4C=CC=CC=43)C=12)1(N2C(S~1)=CC=CC=2)1N2C=CC=CC=2S~1
+|smiles=C1C=C2SC3C4C=CC=CN=4[Ni+2]4(N5C=CC=CC=5[S-]4)4(N5C=CC=CC=5[S-]4)N=3C2=CC=1
 |inchi=1S/C12H8N2S.2C5H5NS.Ni/c1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;2*7-5-3-1-2-4-6-5;/h1-8H;2*1-4H,(H,6,7);/q;;;+2/p-2
 |inchikey=BDPUYSVREMMVBP-UHFFFAOYSA-L

Molecule:100664: Difference between revisions

Revision as of 10:04, 1 December 2023

Molecule is used on following pages

Current site

Topics