About copper;bis(4-nitrophenyl) phosphate;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;perchlorate
copper;bis(4-nitrophenyl) phosphate;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;perchlorate (PubChem CID 139130878) has the molecular formula C30H26ClCuN6O12P
and a molecular weight of 792.54 g/mol. Its IUPAC name is copper;bis(4-nitrophenyl) phosphate;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;perchlorate.
Molecular Properties
| Compound Name | copper;bis(4-nitrophenyl) phosphate;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;perchlorate |
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| PubChem CID | 139130878 |
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| Molecular Formula | C30H26ClCuN6O12P |
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| Molecular Weight | 792.54 g/mol |
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| Exact Mass | 791.03 |
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| IUPAC Name | copper;bis(4-nitrophenyl) phosphate;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;perchlorate |
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| SMILES | O=[N+]([O-])c1ccc(OP(=O)([O-])Oc2ccc([N+](=O)[O-])cc2)cc1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1 |
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| InChI | InChI=1S/C18H18N4.C12H9N2O8P.ClHO4.Cu/c1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18;2-1(3,4)5;/h1-12H,13-15H2;1-8H,(H,19,20);(H,2,3,4,5);/q;;;+2/p-2 |
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| InChIKey | ULLWOOXMPDBBPJ-UHFFFAOYSA-L |
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| XLogP | 0.74 |
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| TPSA | 279.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 792.54 |
| LogP ≤ 5 | 0.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of copper;bis(4-nitrophenyl) phosphate;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;perchlorate?
The IUPAC name of copper;bis(4-nitrophenyl) phosphate;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;perchlorate (CID 139130878) is copper;bis(4-nitrophenyl) phosphate;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;perchlorate.
What is the SMILES notation for copper;bis(4-nitrophenyl) phosphate;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;perchlorate?
The canonical SMILES for copper;bis(4-nitrophenyl) phosphate;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;perchlorate is O=[N+]([O-])c1ccc(OP(=O)([O-])Oc2ccc([N+](=O)[O-])cc2)cc1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of copper;bis(4-nitrophenyl) phosphate;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;perchlorate?
The InChIKey is ULLWOOXMPDBBPJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H18N4.C12H9N2O8P.ClHO4.Cu/c1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18;2-1(3,4)5;/h1-12H,13-15H2;1-8H,(H,19,20);(H,2,3,4,5);/q;;;+2/p-2.
What are the key properties of copper;bis(4-nitrophenyl) phosphate;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;perchlorate?
copper;bis(4-nitrophenyl) phosphate;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;perchlorate has a molecular weight of 792.54 g/mol, XLogP of 0.74, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(4-nitrophenyl) phosphate;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;perchlorate is sourced from PubChem (CID 139130878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).