About dicopper;zinc;cyanoiminomethylideneazanide;bis(2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate)
dicopper;zinc;cyanoiminomethylideneazanide;bis(2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate) (PubChem CID 139198096) has the molecular formula C42H40Cu2N10O4Zn
and a molecular weight of 941.33 g/mol. Its IUPAC name is dicopper;zinc;cyanoiminomethylideneazanide;bis(2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate).
Molecular Properties
| Compound Name | dicopper;zinc;cyanoiminomethylideneazanide;bis(2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate) |
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| PubChem CID | 139198096 |
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| Molecular Formula | C42H40Cu2N10O4Zn |
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| Molecular Weight | 941.33 g/mol |
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| Exact Mass | 938.11 |
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| IUPAC Name | dicopper;zinc;cyanoiminomethylideneazanide;bis(2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate) |
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| SMILES | C/C(=N\CCC/N=C(\C)c1ccccc1[O-])c1ccccc1[O-].C/C(=N\CCC/N=C(\C)c1ccccc1[O-])c1ccccc1[O-].N#CN=C=[N-].N#CN=C=[N-].[Cu+2].[Cu+2].[Zn+2] |
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| InChI | InChI=1S/2C19H22N2O2.2C2N3.2Cu.Zn/c2*1-14(16-8-3-5-10-18(16)22)20-12-7-13-21-15(2)17-9-4-6-11-19(17)23;2*3-1-5-2-4;;;/h2*3-6,8-11,22-23H,7,12-13H2,1-2H3;;;;;/q;;2*-1;3*+2/p-4/b2*20-14+,21-15+;;;;; |
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| InChIKey | RFUJIOJRHZHORW-JHYWPLTKSA-J |
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| XLogP | 5.50 |
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| TPSA | 258.58 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 59 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 941.33 |
| LogP ≤ 5 | 5.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dicopper;zinc;cyanoiminomethylideneazanide;bis(2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate)?
The IUPAC name of dicopper;zinc;cyanoiminomethylideneazanide;bis(2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate) (CID 139198096) is dicopper;zinc;cyanoiminomethylideneazanide;bis(2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate).
What is the SMILES notation for dicopper;zinc;cyanoiminomethylideneazanide;bis(2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate)?
The canonical SMILES for dicopper;zinc;cyanoiminomethylideneazanide;bis(2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate) is C/C(=N\CCC/N=C(\C)c1ccccc1[O-])c1ccccc1[O-].C/C(=N\CCC/N=C(\C)c1ccccc1[O-])c1ccccc1[O-].N#CN=C=[N-].N#CN=C=[N-].[Cu+2].[Cu+2].[Zn+2].
What is the InChIKey of dicopper;zinc;cyanoiminomethylideneazanide;bis(2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate)?
The InChIKey is RFUJIOJRHZHORW-JHYWPLTKSA-J. The full InChI is InChI=1S/2C19H22N2O2.2C2N3.2Cu.Zn/c2*1-14(16-8-3-5-10-18(16)22)20-12-7-13-21-15(2)17-9-4-6-11-19(17)23;2*3-1-5-2-4;;;/h2*3-6,8-11,22-23H,7,12-13H2,1-2H3;;;;;/q;;2*-1;3*+2/p-4/b2*20-14+,21-15+;;;;;.
What are the key properties of dicopper;zinc;cyanoiminomethylideneazanide;bis(2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate)?
dicopper;zinc;cyanoiminomethylideneazanide;bis(2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate) has a molecular weight of 941.33 g/mol, XLogP of 5.50, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;zinc;cyanoiminomethylideneazanide;bis(2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate) is sourced from PubChem (CID 139198096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).