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

C69H70Cl2CuN9O7 — CID 139202349

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

copper(1+);dichloromethane;bis(2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);nitrate (PubChem CID 139202349) has the molecular formula C69H70Cl2CuN9O7 and a molecular weight of 1271.83 g/mol. Its IUPAC name is copper(1+);dichloromethane;bis(2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);nitrate.

Molecular Properties

• Compound Name: copper(1+);dichloromethane;bis(2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);nitrate
• PubChem CID: 139202349
• Molecular Formula: C69H70Cl2CuN9O7
• Molecular Weight: 1271.83 g/mol
• Exact Mass: 1269.41
• IUPAC Name: copper(1+);dichloromethane;bis(2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);nitrate
• SMILES: CCc1ccc(N(CC)C(=O)c2ccc3ccc4ccc(C(=O)N(CC)c5ccc(CC)cc5)nc4c3n2)cc1.CCc1ccc(N(CC)C(=O)c2ccc3ccc4ccc(C(=O)N(CC)c5ccc(CC)cc5)nc4c3n2)cc1.ClCCl.O=[N+]([O-])[O-].[Cu+]
• InChI: InChI=1S/2C34H34N4O2.CH2Cl2.Cu.NO3/c2*1-5-23-9-17-27(18-10-23)37(7-3)33(39)29-21-15-25-13-14-26-16-22-30(36-32(26)31(25)35-29)34(40)38(8-4)28-19-11-24(6-2)12-20-28;2-1-3;;2-1(3)4/h2*9-22H,5-8H2,1-4H3;1H2;;/q;;;+1;-1
• InChIKey: DPSNJRMZDBATRS-UHFFFAOYSA-N
• XLogP: 15.66
• TPSA: 199.00 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.83
LogP ≤ 5	15.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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+);dichloromethane;bis(2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);nitrate?

The IUPAC name of copper(1+);dichloromethane;bis(2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);nitrate (CID 139202349) is copper(1+);dichloromethane;bis(2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);nitrate.

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

The canonical SMILES for copper(1+);dichloromethane;bis(2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);nitrate is CCc1ccc(N(CC)C(=O)c2ccc3ccc4ccc(C(=O)N(CC)c5ccc(CC)cc5)nc4c3n2)cc1.CCc1ccc(N(CC)C(=O)c2ccc3ccc4ccc(C(=O)N(CC)c5ccc(CC)cc5)nc4c3n2)cc1.ClCCl.O=[N+]([O-])[O-].[Cu+].

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

The InChIKey is DPSNJRMZDBATRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H34N4O2.CH2Cl2.Cu.NO3/c2*1-5-23-9-17-27(18-10-23)37(7-3)33(39)29-21-15-25-13-14-26-16-22-30(36-32(26)31(25)35-29)34(40)38(8-4)28-19-11-24(6-2)12-20-28;2-1-3;;2-1(3)4/h2*9-22H,5-8H2,1-4H3;1H2;;/q;;;+1;-1.

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

copper(1+);dichloromethane;bis(2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);nitrate has a molecular weight of 1271.83 g/mol, XLogP of 15.66, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for copper(1+);dichloromethane;bis(2-N,9-N-diethyl-2-N,9-N-bis(4-ethylphenyl)-1,10-phenanthroline-2,9-dicarboxamide);nitrate is sourced from PubChem (CID 139202349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).