2-[1-(4-chlorophenyl)-4,6-diphenylpyridin-1-ium-2-yl]-1H-benzimidazol-3-ium diperchlorate

C30H22Cl3N3O8 — CID 44888332

About 2-[1-(4-chlorophenyl)-4,6-diphenylpyridin-1-ium-2-yl]-1H-benzimidazol-3-ium diperchlorate

2-[1-(4-chlorophenyl)-4,6-diphenylpyridin-1-ium-2-yl]-1H-benzimidazol-3-ium diperchlorate (PubChem CID 44888332) has the molecular formula C30H22Cl3N3O8 and a molecular weight of 658.88 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-4,6-diphenylpyridin-1-ium-2-yl]-1H-benzimidazol-3-ium diperchlorate.

Molecular Properties

• Compound Name: 2-[1-(4-chlorophenyl)-4,6-diphenylpyridin-1-ium-2-yl]-1H-benzimidazol-3-ium diperchlorate
• PubChem CID: 44888332
• Molecular Formula: C30H22Cl3N3O8
• Molecular Weight: 658.88 g/mol
• Exact Mass: 657.05
• IUPAC Name: 2-[1-(4-chlorophenyl)-4,6-diphenylpyridin-1-ium-2-yl]-1H-benzimidazol-3-ium diperchlorate
• SMILES: Clc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2[nH]c3ccccc3[nH+]2)cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C30H20ClN3.2ClHO4/c31-24-15-17-25(18-16-24)34-28(22-11-5-2-6-12-22)19-23(21-9-3-1-4-10-21)20-29(34)30-32-26-13-7-8-14-27(26)33-30;2*2-1(3,4)5/h1-20H;2*(H,2,3,4,5)
• InChIKey: ZBYUQLCFNAOFLM-UHFFFAOYSA-N
• XLogP: -2.60
• TPSA: 218.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.88
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-4,6-diphenylpyridin-1-ium-2-yl]-1H-benzimidazol-3-ium diperchlorate?

The IUPAC name of 2-[1-(4-chlorophenyl)-4,6-diphenylpyridin-1-ium-2-yl]-1H-benzimidazol-3-ium diperchlorate (CID 44888332) is 2-[1-(4-chlorophenyl)-4,6-diphenylpyridin-1-ium-2-yl]-1H-benzimidazol-3-ium diperchlorate.

What is the SMILES notation for 2-[1-(4-chlorophenyl)-4,6-diphenylpyridin-1-ium-2-yl]-1H-benzimidazol-3-ium diperchlorate?

The canonical SMILES for 2-[1-(4-chlorophenyl)-4,6-diphenylpyridin-1-ium-2-yl]-1H-benzimidazol-3-ium diperchlorate is Clc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2[nH]c3ccccc3[nH+]2)cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 2-[1-(4-chlorophenyl)-4,6-diphenylpyridin-1-ium-2-yl]-1H-benzimidazol-3-ium diperchlorate?

The InChIKey is ZBYUQLCFNAOFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20ClN3.2ClHO4/c31-24-15-17-25(18-16-24)34-28(22-11-5-2-6-12-22)19-23(21-9-3-1-4-10-21)20-29(34)30-32-26-13-7-8-14-27(26)33-30;2*2-1(3,4)5/h1-20H;2*(H,2,3,4,5).

What are the key properties of 2-[1-(4-chlorophenyl)-4,6-diphenylpyridin-1-ium-2-yl]-1H-benzimidazol-3-ium diperchlorate?

2-[1-(4-chlorophenyl)-4,6-diphenylpyridin-1-ium-2-yl]-1H-benzimidazol-3-ium diperchlorate has a molecular weight of 658.88 g/mol, XLogP of -2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-chlorophenyl)-4,6-diphenylpyridin-1-ium-2-yl]-1H-benzimidazol-3-ium diperchlorate is sourced from PubChem (CID 44888332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).