Molecule:100824: Difference between revisions

InChI	1S/C14H16N2S2.2C2H3N.2ClHO4.Ni/c1-3-7-15-13(5-1)11-17-9-10-18-12-14-6-2-4-8-16-14;21-2-3;22-1(3,4)5;/h1-8H,9-12H2;21H3;2(H,2,3,4,5);/q;;;;;+2/p-2
InChI-Key	SOBXSEUOEROXNJ-UHFFFAOYSA-L
SMILES	[Ni+2]123(N4C=CC=CC=4CS1CCS2CC1N3=CC=CC=1)(N#CC)N#CC.O=Cl(=O)([O-])=O.O=Cl(=O)([O-])=O

Properties
CID	n/a
CAS	n/a
IUPAC-Name	n/a
Abbreviation	[Ni(bpet)(MeCN)2][ClO4]2
Trivialname	n/a
Exact mass	613.960953924
Molecular formula	C18H22Cl2N4NiO8S2
LogP	n/a
Has vendors	n/a
Molecular role	n/a
Synonyms	n/a

Revision as of 15:51, 10 January 2024

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[Ni(bpet)(MeCN)2][ClO4]2

Click here to copy MOL-file.

Click here to show SMILES and InChI.

‎

Molecule is used on following pages

topic

publication

Visible-Light-Driven Photocatalytic CO2 Reduction by a Ni(II) Complex Bearing a Bioinspired Tetradentate Ligand for Selective CO Production
Photocatalytic Carbon Dioxide Reduction Using Nickel Complexes as Catalysts

investigation

Visible-Light-Driven Photocatalytic CO2 Reduction by a Ni(II) Complex Bearing a Bioinspired Tetradentate Ligand for Selective CO Production/Table 1

@@ Line 5: / Line 5: @@
 |moleculeKey=SOBXSEUOEROXNJ-UHFFFAOYSA-L
 |molOrRxn=
-   -INDIGO-11282313532D
+   -INDIGO-01102415502D
   0  0  0  0  0  0  0  0  0  0 V3000
@@ Line 11: / Line 11: @@
 M  V30 COUNTS 35 37 0 0 0
 M  V30 BEGIN ATOM
-M  V30 1 Ni 5.86535 -5.03598 0.0 0 CHG=2
+M  V30 1 O 10.175 -2.9 0.0 0
-M  V30 2 C 3.08537 -3.22072 0.0 0
+M  V30 2 Cl 11.175 -2.9 0.0 0
-M  V30 3 C 4.78247 -3.1653 0.0 0
+M  V30 3 O 11.175 -1.9 0.0 0
-M  V30 4 C 3.83905 -2.73191 0.0 0
+M  V30 4 O 12.175 -2.9 0.0 0 CHG=-1
-M  V30 5 N 4.8418 -4.12112 0.0 0
+M  V30 5 O 11.175 -3.9 0.0 0
-M  V30 6 C 3.12428 -4.06455 0.0 0
+M  V30 6 O 10.7 -6.2 0.0 0
-M  V30 7 C 3.9897 -4.49954 0.0 0
+M  V30 7 Cl 11.7 -6.2 0.0 0
-M  V30 8 N 7.3905 -5.18391 0.0 0
+M  V30 8 O 11.7 -5.2 0.0 0
-M  V30 9 C 9.27544 -4.97519 0.0 0
+M  V30 9 O 12.7 -6.2 0.0 0 CHG=-1
-M  V30 10 C 8.26241 -4.54569 0.0 0
+M  V30 10 O 11.7 -7.2 0.0 0
-M  V30 11 C 9.41709 -5.86489 0.0 0
+M  V30 11 Ni 6.09035 -4.38598 0.0 0 CHG=2
-M  V30 12 C 7.64928 -6.06403 0.0 0
+M  V30 12 S 6.05164 -6.19474 0.0 0
-M  V30 13 C 8.68524 -6.41954 0.0 0
+M  V30 13 S 4.85013 -5.66207 0.0 0
-M  V30 14 C 4.00094 -5.25623 0.0 0
+M  V30 14 C 4.81816 -6.4382 0.0 0
-M  V30 15 C 6.98465 -6.58123 0.0 0
+M  V30 15 C 5.43609 -6.71338 0.0 0
-M  V30 16 S 6.05164 -6.19474 0.0 0
+M  V30 16 N 6.08998 -2.91848 0.0 0
-M  V30 17 S 4.85013 -5.66207 0.0 0
+M  V30 17 N 7.24239 -3.43881 0.0 0
-M  V30 18 C 4.81816 -6.4382 0.0 0
+M  V30 18 C 6.06461 -1.87597 0.0 0
-M  V30 19 C 5.43609 -6.71338 0.0 0
+M  V30 19 C 8.04442 -2.76663 0.0 0
-M  V30 20 N 5.83998 -3.99348 0.0 0
+M  V30 20 C 6.03924 -0.83347 0.0 0
-M  V30 21 N 6.66739 -4.36381 0.0 0
+M  V30 21 C 8.84646 -2.09446 0.0 0
-M  V30 22 C 5.81461 -2.95097 0.0 0
+M  V30 22 C 3.98716 -5.15682 0.0 0
-M  V30 23 C 7.46942 -3.69163 0.0 0
+M  V30 23 C 3.99324 -4.15683 0.0 0
-M  V30 24 C 5.78924 -1.90847 0.0 0
+M  V30 24 C 6.98907 -6.54291 0.0 0
-M  V30 25 C 8.27146 -3.01946 0.0 0
+M  V30 25 C 7.75931 -5.90515 0.0 0
-M  V30 26 O 10.175 -2.9 0.0 0
+M  V30 26 C 3.12666 -2.65917 0.0 0
-M  V30 27 Cl 11.175 -2.9 0.0 0
+M  V30 27 C 3.1264 -3.65681 0.0 0
-M  V30 28 O 11.175 -1.9 0.0 0
+M  V30 28 C 3.99317 -2.15812 0.0 0
-M  V30 29 O 12.175 -2.9 0.0 0 CHG=-1
+M  V30 29 N 4.86321 -3.65378 0.0 0
-M  V30 30 O 11.175 -3.9 0.0 0
+M  V30 30 C 4.85675 -2.65372 0.0 0
-M  V30 31 O 10.7 -6.2 0.0 0
+M  V30 31 C 8.20556 -4.23338 0.0 0
-M  V30 32 Cl 11.7 -6.2 0.0 0
+M  V30 32 N 7.49994 -4.93863 0.0 0
-M  V30 33 O 11.7 -5.2 0.0 0
+M  V30 33 C 9.17257 -4.4918 0.0 0
-M  V30 34 O 12.7 -6.2 0.0 0 CHG=-1
+M  V30 34 C 8.73019 -6.1646 0.0 0
-M  V30 35 O 11.7 -7.2 0.0 0
+M  V30 35 C 9.43276 -5.45289 0.0 0
 M  V30 END ATOM
 M  V30 BEGIN BOND
-M  V30 1 2 4 2
+M  V30 1 2 1 2
-M  V30 2 2 5 3
+M  V30 2 2 2 3
-M  V30 3 1 2 6
+M  V30 3 1 2 4
-M  V30 4 1 3 4
+M  V30 4 2 2 5
 M  V30 5 2 6 7
-M  V30 6 1 7 5
+M  V30 6 2 7 8
-M  V30 7 2 10 8
+M  V30 7 1 7 9
-M  V30 8 2 11 9
+M  V30 8 2 7 10
-M  V30 9 1 8 12
+M  V30 9 1 13 14
-M  V30 10 1 9 10
+M  V30 10 1 14 15
-M  V30 11 2 12 13
+M  V30 11 1 15 12
-M  V30 12 1 13 11
+M  V30 12 3 16 18
-M  V30 13 1 7 14
+M  V30 13 3 17 19
-M  V30 14 1 12 15
+M  V30 14 1 18 20
-M  V30 15 1 15 16
+M  V30 15 1 19 21
-M  V30 16 1 14 17
+M  V30 16 10 16 11
-M  V30 17 1 17 18
+M  V30 17 10 17 11
-M  V30 18 1 18 19
+M  V30 18 10 12 11
-M  V30 19 1 19 16
+M  V30 19 10 13 11
-M  V30 20 3 20 22
+M  V30 20 1 13 22
-M  V30 21 3 21 23
+M  V30 21 1 22 23
-M  V30 22 1 22 24
+M  V30 22 1 12 24
-M  V30 23 1 23 25
+M  V30 23 1 24 25
-M  V30 24 10 20 1
+M  V30 24 2 27 23
-M  V30 25 10 21 1
+M  V30 25 2 28 26
-M  V30 26 10 8 1
+M  V30 26 1 23 29
-M  V30 27 10 16 1
+M  V30 27 1 26 27
-M  V30 28 10 17 1
+M  V30 28 2 29 30
-M  V30 29 10 5 1
+M  V30 29 1 30 28
-M  V30 30 2 26 27
+M  V30 30 2 32 25
-M  V30 31 2 27 28
+M  V30 31 2 33 31
-M  V30 32 1 27 29
+M  V30 32 1 25 34
-M  V30 33 2 27 30
+M  V30 33 1 31 32
-M  V30 34 2 31 32
+M  V30 34 2 34 35
-M  V30 35 2 32 33
+M  V30 35 1 35 33
-M  V30 36 1 32 34
+M  V30 36 10 29 11
-M  V30 37 2 32 35
+M  V30 37 10 11 32
 M  V30 END BOND
 M  V30 END CTAB
 M  END
-|smiles=[Ni+2]123(N4C(CS1CCS2CC1=CC=CC=N13)=CC=CC=4)(N#CC)N#CC.O=Cl(=O)([O-])=O.O=Cl(=O)([O-])=O
+|smiles=[Ni+2]123(N4C=CC=CC=4CS1CCS2CC1N3=CC=CC=1)(N#CC)N#CC.O=Cl(=O)([O-])=O.O=Cl(=O)([O-])=O
 |inchi=1S/C14H16N2S2.2C2H3N.2ClHO4.Ni/c1-3-7-15-13(5-1)11-17-9-10-18-12-14-6-2-4-8-16-14;2*1-2-3;2*2-1(3,4)5;/h1-8H,9-12H2;2*1H3;2*(H,2,3,4,5);/q;;;;;+2/p-2
 |inchikey=SOBXSEUOEROXNJ-UHFFFAOYSA-L

Molecule:100824: Difference between revisions

Revision as of 15:51, 10 January 2024

Molecule is used on following pages

Current site

Topics