2-[4-fluoro-2-methyl-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]phenyl]-1,3-dimethylbenzimidazol-3-ium

C34H36FN2+ — CID 176787504

About 2-[4-fluoro-2-methyl-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]phenyl]-1,3-dimethylbenzimidazol-3-ium

2-[4-fluoro-2-methyl-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]phenyl]-1,3-dimethylbenzimidazol-3-ium (PubChem CID 176787504) has the molecular formula C34H36FN2+ and a molecular weight of 491.67 g/mol. Its IUPAC name is 2-[4-fluoro-2-methyl-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]phenyl]-1,3-dimethylbenzimidazol-3-ium.

Molecular Properties

• Compound Name: 2-[4-fluoro-2-methyl-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]phenyl]-1,3-dimethylbenzimidazol-3-ium
• PubChem CID: 176787504
• Molecular Formula: C34H36FN2+
• Molecular Weight: 491.67 g/mol
• Exact Mass: 491.29
• IUPAC Name: 2-[4-fluoro-2-methyl-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]phenyl]-1,3-dimethylbenzimidazol-3-ium
• SMILES: Cc1cc(F)c(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)cc1-c1n(C)c2ccccc2[n+]1C
• InChI: InChI=1S/C34H36FN2/c1-21(2)26-18-25(24-13-9-8-10-14-24)19-27(22(3)4)33(26)29-20-28(23(5)17-30(29)35)34-36(6)31-15-11-12-16-32(31)37(34)7/h8-22H,1-7H3/q+1
• InChIKey: SFYXMIFJRWQNFR-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.67
LogP ≤ 5	8.70
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-[4-fluoro-2-methyl-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]phenyl]-1,3-dimethylbenzimidazol-3-ium?

The IUPAC name of 2-[4-fluoro-2-methyl-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]phenyl]-1,3-dimethylbenzimidazol-3-ium (CID 176787504) is 2-[4-fluoro-2-methyl-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]phenyl]-1,3-dimethylbenzimidazol-3-ium.

What is the SMILES notation for 2-[4-fluoro-2-methyl-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]phenyl]-1,3-dimethylbenzimidazol-3-ium?

The canonical SMILES for 2-[4-fluoro-2-methyl-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]phenyl]-1,3-dimethylbenzimidazol-3-ium is Cc1cc(F)c(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)cc1-c1n(C)c2ccccc2[n+]1C.

What is the InChIKey of 2-[4-fluoro-2-methyl-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]phenyl]-1,3-dimethylbenzimidazol-3-ium?

The InChIKey is SFYXMIFJRWQNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN2/c1-21(2)26-18-25(24-13-9-8-10-14-24)19-27(22(3)4)33(26)29-20-28(23(5)17-30(29)35)34-36(6)31-15-11-12-16-32(31)37(34)7/h8-22H,1-7H3/q+1.

What are the key properties of 2-[4-fluoro-2-methyl-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]phenyl]-1,3-dimethylbenzimidazol-3-ium?

2-[4-fluoro-2-methyl-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]phenyl]-1,3-dimethylbenzimidazol-3-ium has a molecular weight of 491.67 g/mol, XLogP of 8.70, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-fluoro-2-methyl-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]phenyl]-1,3-dimethylbenzimidazol-3-ium is sourced from PubChem (CID 176787504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).