1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;chlorogold

C31H38AuClN2 — CID 167354253

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;chlorogold

1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;chlorogold (PubChem CID 167354253) has the molecular formula C31H38AuClN2 and a molecular weight of 671.08 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;chlorogold.

Molecular Properties

• Compound Name: 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;chlorogold
• PubChem CID: 167354253
• Molecular Formula: C31H38AuClN2
• Molecular Weight: 671.08 g/mol
• Exact Mass: 670.24
• IUPAC Name: 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;chlorogold
• SMILES: CC(C)c1cccc(C(C)C)c1-n1[c-][n+](-c2c(C(C)C)cccc2C(C)C)c2ccccc21.Cl[Au]
• InChI: InChI=1S/C31H38N2.Au.ClH/c1-20(2)24-13-11-14-25(21(3)4)30(24)32-19-33(29-18-10-9-17-28(29)32)31-26(22(5)6)15-12-16-27(31)23(7)8;;/h9-18,20-23H,1-8H3;;1H/q;+1;/p-1
• InChIKey: WQZWLTZHPSUYLA-UHFFFAOYSA-M
• XLogP: 8.89
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.08
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;chlorogold?

The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;chlorogold (CID 167354253) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;chlorogold.

What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;chlorogold?

The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;chlorogold is CC(C)c1cccc(C(C)C)c1-n1[c-][n+](-c2c(C(C)C)cccc2C(C)C)c2ccccc21.Cl[Au].

What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;chlorogold?

The InChIKey is WQZWLTZHPSUYLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H38N2.Au.ClH/c1-20(2)24-13-11-14-25(21(3)4)30(24)32-19-33(29-18-10-9-17-28(29)32)31-26(22(5)6)15-12-16-27(31)23(7)8;;/h9-18,20-23H,1-8H3;;1H/q;+1;/p-1.

What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;chlorogold?

1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;chlorogold has a molecular weight of 671.08 g/mol, XLogP of 8.89, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;chlorogold is sourced from PubChem (CID 167354253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).