About bis(4-tert-butyl-2-nitro-6-(quinolin-8-yliminomethyl)phenolate);carbon monoxide;nickel(2+)
bis(4-tert-butyl-2-nitro-6-(quinolin-8-yliminomethyl)phenolate);carbon monoxide;nickel(2+) (PubChem CID 139167942) has the molecular formula C42H36N6NiO8
and a molecular weight of 811.48 g/mol. Its IUPAC name is bis(4-tert-butyl-2-nitro-6-(quinolin-8-yliminomethyl)phenolate);carbon monoxide;nickel(2+).
Molecular Properties
| Compound Name | bis(4-tert-butyl-2-nitro-6-(quinolin-8-yliminomethyl)phenolate);carbon monoxide;nickel(2+) |
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| PubChem CID | 139167942 |
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| Molecular Formula | C42H36N6NiO8 |
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| Molecular Weight | 811.48 g/mol |
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| Exact Mass | 810.19 |
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| IUPAC Name | bis(4-tert-butyl-2-nitro-6-(quinolin-8-yliminomethyl)phenolate);carbon monoxide;nickel(2+) |
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| SMILES | CC(C)(C)c1cc(/C=N/c2cccc3cccnc23)c([O-])c([N+](=O)[O-])c1.CC(C)(C)c1cc(C=Nc2cccc3cccnc23)c([O-])c([N+](=O)[O-])c1.[C-]#[O+].[C-]#[O+].[Ni+2] |
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| InChI | InChI=1S/2C20H19N3O3.2CO.Ni/c2*1-20(2,3)15-10-14(19(24)17(11-15)23(25)26)12-22-16-8-4-6-13-7-5-9-21-18(13)16;2*1-2;/h2*4-12,24H,1-3H3;;;/q;;;;+2/p-2/b22-12+;;;; |
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| InChIKey | GQBNWBODLHMXRC-AFAPLXEKSA-L |
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| XLogP | 8.45 |
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| TPSA | 222.70 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 811.48 |
| LogP ≤ 5 | 8.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(4-tert-butyl-2-nitro-6-(quinolin-8-yliminomethyl)phenolate);carbon monoxide;nickel(2+)?
The IUPAC name of bis(4-tert-butyl-2-nitro-6-(quinolin-8-yliminomethyl)phenolate);carbon monoxide;nickel(2+) (CID 139167942) is bis(4-tert-butyl-2-nitro-6-(quinolin-8-yliminomethyl)phenolate);carbon monoxide;nickel(2+).
What is the SMILES notation for bis(4-tert-butyl-2-nitro-6-(quinolin-8-yliminomethyl)phenolate);carbon monoxide;nickel(2+)?
The canonical SMILES for bis(4-tert-butyl-2-nitro-6-(quinolin-8-yliminomethyl)phenolate);carbon monoxide;nickel(2+) is CC(C)(C)c1cc(/C=N/c2cccc3cccnc23)c([O-])c([N+](=O)[O-])c1.CC(C)(C)c1cc(C=Nc2cccc3cccnc23)c([O-])c([N+](=O)[O-])c1.[C-]#[O+].[C-]#[O+].[Ni+2].
What is the InChIKey of bis(4-tert-butyl-2-nitro-6-(quinolin-8-yliminomethyl)phenolate);carbon monoxide;nickel(2+)?
The InChIKey is GQBNWBODLHMXRC-AFAPLXEKSA-L. The full InChI is InChI=1S/2C20H19N3O3.2CO.Ni/c2*1-20(2,3)15-10-14(19(24)17(11-15)23(25)26)12-22-16-8-4-6-13-7-5-9-21-18(13)16;2*1-2;/h2*4-12,24H,1-3H3;;;/q;;;;+2/p-2/b22-12+;;;;.
What are the key properties of bis(4-tert-butyl-2-nitro-6-(quinolin-8-yliminomethyl)phenolate);carbon monoxide;nickel(2+)?
bis(4-tert-butyl-2-nitro-6-(quinolin-8-yliminomethyl)phenolate);carbon monoxide;nickel(2+) has a molecular weight of 811.48 g/mol, XLogP of 8.45, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butyl-2-nitro-6-(quinolin-8-yliminomethyl)phenolate);carbon monoxide;nickel(2+) is sourced from PubChem (CID 139167942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).