About dicopper;tetrakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]-6-nitrophenolate);tetrakis(pyridine)
dicopper;tetrakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]-6-nitrophenolate);tetrakis(pyridine) (PubChem CID 139135692) has the molecular formula C64H72Cu2N12O16
and a molecular weight of 1392.44 g/mol. Its IUPAC name is dicopper;tetrakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]-6-nitrophenolate);tetrakis(pyridine).
Molecular Properties
| Compound Name | dicopper;tetrakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]-6-nitrophenolate);tetrakis(pyridine) |
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| PubChem CID | 139135692 |
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| Molecular Formula | C64H72Cu2N12O16 |
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| Molecular Weight | 1392.44 g/mol |
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| Exact Mass | 1390.38 |
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| IUPAC Name | dicopper;tetrakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]-6-nitrophenolate);tetrakis(pyridine) |
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| SMILES | CC(C)(C)c1cc(/C=N/O)c([O-])c([N+](=O)[O-])c1.CC(C)(C)c1cc(/C=N/O)c([O-])c([N+](=O)[O-])c1.CC(C)(C)c1cc(/C=N/O)c([O-])c([N+](=O)[O-])c1.CC(C)(C)c1cc(/C=N/O)c([O-])c([N+](=O)[O-])c1.[Cu+2].[Cu+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1 |
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| InChI | InChI=1S/4C11H14N2O4.4C5H5N.2Cu/c4*1-11(2,3)8-4-7(6-12-15)10(14)9(5-8)13(16)17;4*1-2-4-6-5-3-1;;/h4*4-6,14-15H,1-3H3;4*1-5H;;/q;;;;;;;;2*+2/p-4/b4*12-6+;;;;;; |
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| InChIKey | OWVCSZLKTUAIKB-NFEUAJHTSA-J |
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| XLogP | 11.42 |
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| TPSA | 446.72 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 24 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 94 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1392.44 |
| LogP ≤ 5 | 11.42 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 24 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 dicopper;tetrakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]-6-nitrophenolate);tetrakis(pyridine)?
The IUPAC name of dicopper;tetrakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]-6-nitrophenolate);tetrakis(pyridine) (CID 139135692) is dicopper;tetrakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]-6-nitrophenolate);tetrakis(pyridine).
What is the SMILES notation for dicopper;tetrakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]-6-nitrophenolate);tetrakis(pyridine)?
The canonical SMILES for dicopper;tetrakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]-6-nitrophenolate);tetrakis(pyridine) is CC(C)(C)c1cc(/C=N/O)c([O-])c([N+](=O)[O-])c1.CC(C)(C)c1cc(/C=N/O)c([O-])c([N+](=O)[O-])c1.CC(C)(C)c1cc(/C=N/O)c([O-])c([N+](=O)[O-])c1.CC(C)(C)c1cc(/C=N/O)c([O-])c([N+](=O)[O-])c1.[Cu+2].[Cu+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of dicopper;tetrakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]-6-nitrophenolate);tetrakis(pyridine)?
The InChIKey is OWVCSZLKTUAIKB-NFEUAJHTSA-J. The full InChI is InChI=1S/4C11H14N2O4.4C5H5N.2Cu/c4*1-11(2,3)8-4-7(6-12-15)10(14)9(5-8)13(16)17;4*1-2-4-6-5-3-1;;/h4*4-6,14-15H,1-3H3;4*1-5H;;/q;;;;;;;;2*+2/p-4/b4*12-6+;;;;;;.
What are the key properties of dicopper;tetrakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]-6-nitrophenolate);tetrakis(pyridine)?
dicopper;tetrakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]-6-nitrophenolate);tetrakis(pyridine) has a molecular weight of 1392.44 g/mol, XLogP of 11.42, 8 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;tetrakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]-6-nitrophenolate);tetrakis(pyridine) is sourced from PubChem (CID 139135692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).