2-(5-tert-butyl-2-methylphenyl)-3-[2,6-di(propan-2-yl)phenyl]-1-methyl-5-phenylbenzimidazol-1-ium

C37H43N2+ — CID 158993057

About 2-(5-tert-butyl-2-methylphenyl)-3-[2,6-di(propan-2-yl)phenyl]-1-methyl-5-phenylbenzimidazol-1-ium

2-(5-tert-butyl-2-methylphenyl)-3-[2,6-di(propan-2-yl)phenyl]-1-methyl-5-phenylbenzimidazol-1-ium (PubChem CID 158993057) has the molecular formula C37H43N2+ and a molecular weight of 515.77 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-methylphenyl)-3-[2,6-di(propan-2-yl)phenyl]-1-methyl-5-phenylbenzimidazol-1-ium.

Molecular Properties

• Compound Name: 2-(5-tert-butyl-2-methylphenyl)-3-[2,6-di(propan-2-yl)phenyl]-1-methyl-5-phenylbenzimidazol-1-ium
• PubChem CID: 158993057
• Molecular Formula: C37H43N2+
• Molecular Weight: 515.77 g/mol
• Exact Mass: 515.34
• IUPAC Name: 2-(5-tert-butyl-2-methylphenyl)-3-[2,6-di(propan-2-yl)phenyl]-1-methyl-5-phenylbenzimidazol-1-ium
• SMILES: Cc1ccc(C(C)(C)C)cc1-c1n(-c2c(C(C)C)cccc2C(C)C)c2cc(-c3ccccc3)ccc2[n+]1C
• InChI: InChI=1S/C37H43N2/c1-24(2)30-16-13-17-31(25(3)4)35(30)39-34-22-28(27-14-11-10-12-15-27)19-21-33(34)38(9)36(39)32-23-29(37(6,7)8)20-18-26(32)5/h10-25H,1-9H3/q+1
• InChIKey: GNEBUBCDISGBBM-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.77
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-methylphenyl)-3-[2,6-di(propan-2-yl)phenyl]-1-methyl-5-phenylbenzimidazol-1-ium?

The IUPAC name of 2-(5-tert-butyl-2-methylphenyl)-3-[2,6-di(propan-2-yl)phenyl]-1-methyl-5-phenylbenzimidazol-1-ium (CID 158993057) is 2-(5-tert-butyl-2-methylphenyl)-3-[2,6-di(propan-2-yl)phenyl]-1-methyl-5-phenylbenzimidazol-1-ium.

What is the SMILES notation for 2-(5-tert-butyl-2-methylphenyl)-3-[2,6-di(propan-2-yl)phenyl]-1-methyl-5-phenylbenzimidazol-1-ium?

The canonical SMILES for 2-(5-tert-butyl-2-methylphenyl)-3-[2,6-di(propan-2-yl)phenyl]-1-methyl-5-phenylbenzimidazol-1-ium is Cc1ccc(C(C)(C)C)cc1-c1n(-c2c(C(C)C)cccc2C(C)C)c2cc(-c3ccccc3)ccc2[n+]1C.

What is the InChIKey of 2-(5-tert-butyl-2-methylphenyl)-3-[2,6-di(propan-2-yl)phenyl]-1-methyl-5-phenylbenzimidazol-1-ium?

The InChIKey is GNEBUBCDISGBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N2/c1-24(2)30-16-13-17-31(25(3)4)35(30)39-34-22-28(27-14-11-10-12-15-27)19-21-33(34)38(9)36(39)32-23-29(37(6,7)8)20-18-26(32)5/h10-25H,1-9H3/q+1.

What are the key properties of 2-(5-tert-butyl-2-methylphenyl)-3-[2,6-di(propan-2-yl)phenyl]-1-methyl-5-phenylbenzimidazol-1-ium?

2-(5-tert-butyl-2-methylphenyl)-3-[2,6-di(propan-2-yl)phenyl]-1-methyl-5-phenylbenzimidazol-1-ium has a molecular weight of 515.77 g/mol, XLogP of 9.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-tert-butyl-2-methylphenyl)-3-[2,6-di(propan-2-yl)phenyl]-1-methyl-5-phenylbenzimidazol-1-ium is sourced from PubChem (CID 158993057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).