copper(1+);bis(2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);nitrate

C64H60CuN9O7 — CID 139164631

About copper(1+);bis(2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);nitrate

copper(1+);bis(2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);nitrate (PubChem CID 139164631) has the molecular formula C64H60CuN9O7 and a molecular weight of 1130.79 g/mol. Its IUPAC name is copper(1+);bis(2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);nitrate.

Molecular Properties

• Compound Name: copper(1+);bis(2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);nitrate
• PubChem CID: 139164631
• Molecular Formula: C64H60CuN9O7
• Molecular Weight: 1130.79 g/mol
• Exact Mass: 1129.39
• IUPAC Name: copper(1+);bis(2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);nitrate
• SMILES: CCN(C(=O)c1ccc2ccc3ccc(C(=O)N(CC)c4ccc(C)cc4)nc3c2n1)c1ccc(C)cc1.CCN(C(=O)c1ccc2ccc3ccc(C(=O)N(CC)c4ccc(C)cc4)nc3c2n1)c1ccc(C)cc1.O=[N+]([O-])[O-].[Cu+]
• InChI: InChI=1S/2C32H30N4O2.Cu.NO3/c2*1-5-35(25-15-7-21(3)8-16-25)31(37)27-19-13-23-11-12-24-14-20-28(34-30(24)29(23)33-27)32(38)36(6-2)26-17-9-22(4)10-18-26;;2-1(3)4/h2*7-20H,5-6H2,1-4H3;;/q;;+1;-1
• InChIKey: POXPIMGICVJKQH-UHFFFAOYSA-N
• XLogP: 13.22
• TPSA: 199.00 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.79
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper(1+);bis(2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);nitrate?

The IUPAC name of copper(1+);bis(2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);nitrate (CID 139164631) is copper(1+);bis(2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);nitrate.

What is the SMILES notation for copper(1+);bis(2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);nitrate?

The canonical SMILES for copper(1+);bis(2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);nitrate is CCN(C(=O)c1ccc2ccc3ccc(C(=O)N(CC)c4ccc(C)cc4)nc3c2n1)c1ccc(C)cc1.CCN(C(=O)c1ccc2ccc3ccc(C(=O)N(CC)c4ccc(C)cc4)nc3c2n1)c1ccc(C)cc1.O=[N+]([O-])[O-].[Cu+].

What is the InChIKey of copper(1+);bis(2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);nitrate?

The InChIKey is POXPIMGICVJKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H30N4O2.Cu.NO3/c2*1-5-35(25-15-7-21(3)8-16-25)31(37)27-19-13-23-11-12-24-14-20-28(34-30(24)29(23)33-27)32(38)36(6-2)26-17-9-22(4)10-18-26;;2-1(3)4/h2*7-20H,5-6H2,1-4H3;;/q;;+1;-1.

What are the key properties of copper(1+);bis(2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);nitrate?

copper(1+);bis(2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);nitrate has a molecular weight of 1130.79 g/mol, XLogP of 13.22, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for copper(1+);bis(2-N,9-N-diethyl-2-N,9-N-bis(4-methylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);nitrate is sourced from PubChem (CID 139164631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).