About (Z)-1,2-dicyanoethene-1,2-dithiolate;4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;nickel(2+)
(Z)-1,2-dicyanoethene-1,2-dithiolate;4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;nickel(2+) (PubChem CID 162414124) has the molecular formula C32H30N2NiP2S2+2
and a molecular weight of 627.38 g/mol. Its IUPAC name is (Z)-1,2-dicyanoethene-1,2-dithiolate;4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;nickel(2+).
Molecular Properties
| Compound Name | (Z)-1,2-dicyanoethene-1,2-dithiolate;4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;nickel(2+) |
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| PubChem CID | 162414124 |
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| Molecular Formula | C32H30N2NiP2S2+2 |
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| Molecular Weight | 627.38 g/mol |
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| Exact Mass | 626.07 |
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| IUPAC Name | (Z)-1,2-dicyanoethene-1,2-dithiolate;4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;nickel(2+) |
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| SMILES | N#C/C([S-])=C(/[S-])C#N.[Ni+2].c1ccc([PH+](CCCC[PH+](c2ccccc2)c2ccccc2)c2ccccc2)cc1 |
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| InChI | InChI=1S/C28H28P2.C4H2N2S2.Ni/c1-5-15-25(16-6-1)29(26-17-7-2-8-18-26)23-13-14-24-30(27-19-9-3-10-20-27)28-21-11-4-12-22-28;5-1-3(7)4(8)2-6;/h1-12,15-22H,13-14,23-24H2;7-8H;/q;;+2/b;4-3-; |
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| InChIKey | AKSIMJZZXMDIKU-LWFKIUJUSA-N |
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| XLogP | 5.83 |
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| TPSA | 47.58 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 627.38 |
| LogP ≤ 5 | 5.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-1,2-dicyanoethene-1,2-dithiolate;4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;nickel(2+)?
The IUPAC name of (Z)-1,2-dicyanoethene-1,2-dithiolate;4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;nickel(2+) (CID 162414124) is (Z)-1,2-dicyanoethene-1,2-dithiolate;4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;nickel(2+).
What is the SMILES notation for (Z)-1,2-dicyanoethene-1,2-dithiolate;4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;nickel(2+)?
The canonical SMILES for (Z)-1,2-dicyanoethene-1,2-dithiolate;4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;nickel(2+) is N#C/C([S-])=C(/[S-])C#N.[Ni+2].c1ccc([PH+](CCCC[PH+](c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (Z)-1,2-dicyanoethene-1,2-dithiolate;4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;nickel(2+)?
The InChIKey is AKSIMJZZXMDIKU-LWFKIUJUSA-N. The full InChI is InChI=1S/C28H28P2.C4H2N2S2.Ni/c1-5-15-25(16-6-1)29(26-17-7-2-8-18-26)23-13-14-24-30(27-19-9-3-10-20-27)28-21-11-4-12-22-28;5-1-3(7)4(8)2-6;/h1-12,15-22H,13-14,23-24H2;7-8H;/q;;+2/b;4-3-;.
What are the key properties of (Z)-1,2-dicyanoethene-1,2-dithiolate;4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;nickel(2+)?
(Z)-1,2-dicyanoethene-1,2-dithiolate;4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;nickel(2+) has a molecular weight of 627.38 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,2-dicyanoethene-1,2-dithiolate;4-diphenylphosphaniumylbutyl(diphenyl)phosphanium;nickel(2+) is sourced from PubChem (CID 162414124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).