dicopper;bis(1-[[2-(1-propylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);dinitrate

C54H44Cu2N8O8 — CID 139167339

About dicopper;bis(1-[[2-(1-propylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);dinitrate

dicopper;bis(1-[[2-(1-propylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);dinitrate (PubChem CID 139167339) has the molecular formula C54H44Cu2N8O8 and a molecular weight of 1060.09 g/mol. Its IUPAC name is dicopper;bis(1-[[2-(1-propylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);dinitrate.

Molecular Properties

• Compound Name: dicopper;bis(1-[[2-(1-propylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);dinitrate
• PubChem CID: 139167339
• Molecular Formula: C54H44Cu2N8O8
• Molecular Weight: 1060.09 g/mol
• Exact Mass: 1058.19
• IUPAC Name: dicopper;bis(1-[[2-(1-propylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);dinitrate
• SMILES: CCCn1c(-c2ccccc2/N=C/c2c([O-])ccc3ccccc23)nc2ccccc21.CCCn1c(-c2ccccc2/N=C/c2c([O-])ccc3ccccc23)nc2ccccc21.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2]
• InChI: InChI=1S/2C27H23N3O.2Cu.2NO3/c2*1-2-17-30-25-14-8-7-13-24(25)29-27(30)21-11-5-6-12-23(21)28-18-22-20-10-4-3-9-19(20)15-16-26(22)31;;;2*2-1(3)4/h2*3-16,18,31H,2,17H2,1H3;;;;/q;;2*+2;2*-1/p-2/b2*28-18+
• InChIKey: GAJFENUDTZSZAJ-HXQROSHOSA-L
• XLogP: 11.70
• TPSA: 238.88 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.09
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(1-[[2-(1-propylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);dinitrate?

The IUPAC name of dicopper;bis(1-[[2-(1-propylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);dinitrate (CID 139167339) is dicopper;bis(1-[[2-(1-propylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);dinitrate.

What is the SMILES notation for dicopper;bis(1-[[2-(1-propylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);dinitrate?

The canonical SMILES for dicopper;bis(1-[[2-(1-propylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);dinitrate is CCCn1c(-c2ccccc2/N=C/c2c([O-])ccc3ccccc23)nc2ccccc21.CCCn1c(-c2ccccc2/N=C/c2c([O-])ccc3ccccc23)nc2ccccc21.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].

What is the InChIKey of dicopper;bis(1-[[2-(1-propylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);dinitrate?

The InChIKey is GAJFENUDTZSZAJ-HXQROSHOSA-L. The full InChI is InChI=1S/2C27H23N3O.2Cu.2NO3/c2*1-2-17-30-25-14-8-7-13-24(25)29-27(30)21-11-5-6-12-23(21)28-18-22-20-10-4-3-9-19(20)15-16-26(22)31;;;2*2-1(3)4/h2*3-16,18,31H,2,17H2,1H3;;;;/q;;2*+2;2*-1/p-2/b2*28-18+;;;;.

What are the key properties of dicopper;bis(1-[[2-(1-propylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);dinitrate?

dicopper;bis(1-[[2-(1-propylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);dinitrate has a molecular weight of 1060.09 g/mol, XLogP of 11.70, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dicopper;bis(1-[[2-(1-propylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);dinitrate is sourced from PubChem (CID 139167339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).