dicopper;bis(2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenolate);dinitrate

C42H32Cu2N8O8 — CID 139199115

About dicopper;bis(2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenolate);dinitrate

dicopper;bis(2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenolate);dinitrate (PubChem CID 139199115) has the molecular formula C42H32Cu2N8O8 and a molecular weight of 903.86 g/mol. Its IUPAC name is dicopper;bis(2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenolate);dinitrate.

Molecular Properties

• Compound Name: dicopper;bis(2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenolate);dinitrate
• PubChem CID: 139199115
• Molecular Formula: C42H32Cu2N8O8
• Molecular Weight: 903.86 g/mol
• Exact Mass: 902.09
• IUPAC Name: dicopper;bis(2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenolate);dinitrate
• SMILES: Cn1c(-c2ccccc2/N=C/c2ccccc2[O-])nc2ccccc21.Cn1c(-c2ccccc2/N=C/c2ccccc2[O-])nc2ccccc21.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2]
• InChI: InChI=1S/2C21H17N3O.2Cu.2NO3/c2*1-24-19-12-6-5-11-18(19)23-21(24)16-9-3-4-10-17(16)22-14-15-8-2-7-13-20(15)25;;;2*2-1(3)4/h2*2-14,25H,1H3;;;;/q;;2*+2;2*-1/p-2/b2*22-14+
• InChIKey: RMDNMDGRDWYTOD-JELNLJKVSA-L
• XLogP: 7.65
• TPSA: 238.88 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.86
LogP ≤ 5	7.65
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(2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenolate);dinitrate?

The IUPAC name of dicopper;bis(2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenolate);dinitrate (CID 139199115) is dicopper;bis(2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenolate);dinitrate.

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

The canonical SMILES for dicopper;bis(2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenolate);dinitrate is Cn1c(-c2ccccc2/N=C/c2ccccc2[O-])nc2ccccc21.Cn1c(-c2ccccc2/N=C/c2ccccc2[O-])nc2ccccc21.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].

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

The InChIKey is RMDNMDGRDWYTOD-JELNLJKVSA-L. The full InChI is InChI=1S/2C21H17N3O.2Cu.2NO3/c2*1-24-19-12-6-5-11-18(19)23-21(24)16-9-3-4-10-17(16)22-14-15-8-2-7-13-20(15)25;;;2*2-1(3)4/h2*2-14,25H,1H3;;;;/q;;2*+2;2*-1/p-2/b2*22-14+;;;;.

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

dicopper;bis(2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenolate);dinitrate has a molecular weight of 903.86 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dicopper;bis(2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenolate);dinitrate is sourced from PubChem (CID 139199115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).