dicopper;bis(1-(1H-benzimidazol-2-yl)-N-[3-[1-(1H-benzimidazol-2-yl)ethylideneamino]propyl]ethanimine);4-pyridin-4-ylpyridine;tetraperchlorate

C52H52Cl4Cu2N14O16 — CID 139147866

About dicopper;bis(1-(1H-benzimidazol-2-yl)-N-[3-[1-(1H-benzimidazol-2-yl)ethylideneamino]propyl]ethanimine);4-pyridin-4-ylpyridine;tetraperchlorate

dicopper;bis(1-(1H-benzimidazol-2-yl)-N-[3-[1-(1H-benzimidazol-2-yl)ethylideneamino]propyl]ethanimine);4-pyridin-4-ylpyridine;tetraperchlorate (PubChem CID 139147866) has the molecular formula C52H52Cl4Cu2N14O16 and a molecular weight of 1397.97 g/mol. Its IUPAC name is dicopper;bis(1-(1H-benzimidazol-2-yl)-N-[3-[1-(1H-benzimidazol-2-yl)ethylideneamino]propyl]ethanimine);4-pyridin-4-ylpyridine;tetraperchlorate.

Molecular Properties

• Compound Name: dicopper;bis(1-(1H-benzimidazol-2-yl)-N-[3-[1-(1H-benzimidazol-2-yl)ethylideneamino]propyl]ethanimine);4-pyridin-4-ylpyridine;tetraperchlorate
• PubChem CID: 139147866
• Molecular Formula: C52H52Cl4Cu2N14O16
• Molecular Weight: 1397.97 g/mol
• Exact Mass: 1394.10
• IUPAC Name: dicopper;bis(1-(1H-benzimidazol-2-yl)-N-[3-[1-(1H-benzimidazol-2-yl)ethylideneamino]propyl]ethanimine);4-pyridin-4-ylpyridine;tetraperchlorate
• SMILES: C/C(=N\CCC/N=C(\C)c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1.C/C(=N\CCC/N=C(\C)c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1cc(-c2ccncc2)ccn1
• InChI: InChI=1S/2C21H22N6.C10H8N2.4ClHO4.2Cu/c2*1-14(20-24-16-8-3-4-9-17(16)25-20)22-12-7-13-23-15(2)21-26-18-10-5-6-11-19(18)27-21;1-5-11-6-2-9(1)10-3-7-12-8-4-10;4*2-1(3,4)5;;/h2*3-6,8-11H,7,12-13H2,1-2H3,(H,24,25)(H,26,27);1-8H;4*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4/b2*22-14+,23-15+
• InChIKey: BDWBXCFCNKVLON-JKEHRBHPSA-J
• XLogP: -8.59
• TPSA: 558.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1397.97
LogP ≤ 5	-8.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(1-(1H-benzimidazol-2-yl)-N-[3-[1-(1H-benzimidazol-2-yl)ethylideneamino]propyl]ethanimine);4-pyridin-4-ylpyridine;tetraperchlorate?

The IUPAC name of dicopper;bis(1-(1H-benzimidazol-2-yl)-N-[3-[1-(1H-benzimidazol-2-yl)ethylideneamino]propyl]ethanimine);4-pyridin-4-ylpyridine;tetraperchlorate (CID 139147866) is dicopper;bis(1-(1H-benzimidazol-2-yl)-N-[3-[1-(1H-benzimidazol-2-yl)ethylideneamino]propyl]ethanimine);4-pyridin-4-ylpyridine;tetraperchlorate.

What is the SMILES notation for dicopper;bis(1-(1H-benzimidazol-2-yl)-N-[3-[1-(1H-benzimidazol-2-yl)ethylideneamino]propyl]ethanimine);4-pyridin-4-ylpyridine;tetraperchlorate?

The canonical SMILES for dicopper;bis(1-(1H-benzimidazol-2-yl)-N-[3-[1-(1H-benzimidazol-2-yl)ethylideneamino]propyl]ethanimine);4-pyridin-4-ylpyridine;tetraperchlorate is C/C(=N\CCC/N=C(\C)c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1.C/C(=N\CCC/N=C(\C)c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1cc(-c2ccncc2)ccn1.

What is the InChIKey of dicopper;bis(1-(1H-benzimidazol-2-yl)-N-[3-[1-(1H-benzimidazol-2-yl)ethylideneamino]propyl]ethanimine);4-pyridin-4-ylpyridine;tetraperchlorate?

The InChIKey is BDWBXCFCNKVLON-JKEHRBHPSA-J. The full InChI is InChI=1S/2C21H22N6.C10H8N2.4ClHO4.2Cu/c2*1-14(20-24-16-8-3-4-9-17(16)25-20)22-12-7-13-23-15(2)21-26-18-10-5-6-11-19(18)27-21;1-5-11-6-2-9(1)10-3-7-12-8-4-10;4*2-1(3,4)5;;/h2*3-6,8-11H,7,12-13H2,1-2H3,(H,24,25)(H,26,27);1-8H;4*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4/b2*22-14+,23-15+;;;;;;;.

What are the key properties of dicopper;bis(1-(1H-benzimidazol-2-yl)-N-[3-[1-(1H-benzimidazol-2-yl)ethylideneamino]propyl]ethanimine);4-pyridin-4-ylpyridine;tetraperchlorate?

dicopper;bis(1-(1H-benzimidazol-2-yl)-N-[3-[1-(1H-benzimidazol-2-yl)ethylideneamino]propyl]ethanimine);4-pyridin-4-ylpyridine;tetraperchlorate has a molecular weight of 1397.97 g/mol, XLogP of -8.59, 13 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for dicopper;bis(1-(1H-benzimidazol-2-yl)-N-[3-[1-(1H-benzimidazol-2-yl)ethylideneamino]propyl]ethanimine);4-pyridin-4-ylpyridine;tetraperchlorate is sourced from PubChem (CID 139147866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).