dicopper;bis(bis(4-nitrophenyl) phosphate);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);dinitrate

C48H40Cu2N10O22P2 — CID 139065478

IUPACdicopper;bis(bis(4-nitrophenyl) phosphate);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);dinitrate
SMILESCc1ccnc(-c2cc(C)ccn2)c1.Cc1ccnc(-c2cc(C)ccn2)c1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])c1ccc(OP(=O)([O-])Oc2ccc([N+](=O)[O-])cc2)cc1.O=[N+]([O-])c1ccc(OP(=O)([O-])Oc2ccc([N+](=O)[O-])cc2)cc1.[Cu+2].[Cu+2]
InChIInChI=1S/2C12H9N2O8P.2C12H12N2.2Cu.2NO3/c2*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*1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;;;2*2-1(3)4/h2*1-8H,(H,19,20);2*3-8H,1-2H3;;;;/q;;;;2*+2;2*-1/p-2
InChIKeyUKZRDUNDTMLJIQ-UHFFFAOYSA-L
MW1297.94 g/mol
LogP9.90
Rot. Bonds14

About dicopper;bis(bis(4-nitrophenyl) phosphate);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);dinitrate

dicopper;bis(bis(4-nitrophenyl) phosphate);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);dinitrate (PubChem CID 139065478) has the molecular formula C48H40Cu2N10O22P2 and a molecular weight of 1297.94 g/mol. Its IUPAC name is dicopper;bis(bis(4-nitrophenyl) phosphate);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);dinitrate.

Molecular Properties

Compound Namedicopper;bis(bis(4-nitrophenyl) phosphate);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);dinitrate
PubChem CID139065478
Molecular FormulaC48H40Cu2N10O22P2
Molecular Weight1297.94 g/mol
Exact Mass1296.04
IUPAC Namedicopper;bis(bis(4-nitrophenyl) phosphate);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);dinitrate
SMILESCc1ccnc(-c2cc(C)ccn2)c1.Cc1ccnc(-c2cc(C)ccn2)c1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])c1ccc(OP(=O)([O-])Oc2ccc([N+](=O)[O-])cc2)cc1.O=[N+]([O-])c1ccc(OP(=O)([O-])Oc2ccc([N+](=O)[O-])cc2)cc1.[Cu+2].[Cu+2]
InChIInChI=1S/2C12H9N2O8P.2C12H12N2.2Cu.2NO3/c2*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*1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;;;2*2-1(3)4/h2*1-8H,(H,19,20);2*3-8H,1-2H3;;;;/q;;;;2*+2;2*-1/p-2
InChIKeyUKZRDUNDTMLJIQ-UHFFFAOYSA-L
XLogP9.90
TPSA473.70 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001297.94
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

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 dicopper;bis(bis(4-nitrophenyl) phosphate);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);dinitrate?
The IUPAC name of dicopper;bis(bis(4-nitrophenyl) phosphate);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);dinitrate (CID 139065478) is dicopper;bis(bis(4-nitrophenyl) phosphate);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);dinitrate.
What is the SMILES notation for dicopper;bis(bis(4-nitrophenyl) phosphate);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);dinitrate?
The canonical SMILES for dicopper;bis(bis(4-nitrophenyl) phosphate);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);dinitrate is Cc1ccnc(-c2cc(C)ccn2)c1.Cc1ccnc(-c2cc(C)ccn2)c1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])c1ccc(OP(=O)([O-])Oc2ccc([N+](=O)[O-])cc2)cc1.O=[N+]([O-])c1ccc(OP(=O)([O-])Oc2ccc([N+](=O)[O-])cc2)cc1.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;bis(bis(4-nitrophenyl) phosphate);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);dinitrate?
The InChIKey is UKZRDUNDTMLJIQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H9N2O8P.2C12H12N2.2Cu.2NO3/c2*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*1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;;;2*2-1(3)4/h2*1-8H,(H,19,20);2*3-8H,1-2H3;;;;/q;;;;2*+2;2*-1/p-2.
What are the key properties of dicopper;bis(bis(4-nitrophenyl) phosphate);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);dinitrate?
dicopper;bis(bis(4-nitrophenyl) phosphate);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);dinitrate has a molecular weight of 1297.94 g/mol, XLogP of 9.90, 14 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(bis(4-nitrophenyl) phosphate);bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);dinitrate is sourced from PubChem (CID 139065478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).