2-(7,9-difluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium

C33H23F2N2O+ — CID 153464390

About 2-(7,9-difluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium

2-(7,9-difluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium (PubChem CID 153464390) has the molecular formula C33H23F2N2O+ and a molecular weight of 501.56 g/mol. Its IUPAC name is 2-(7,9-difluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium.

Molecular Properties

• Compound Name: 2-(7,9-difluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium
• PubChem CID: 153464390
• Molecular Formula: C33H23F2N2O+
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.18
• IUPAC Name: 2-(7,9-difluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium
• SMILES: Cc1cc2oc3cc(F)cc(F)c3c2cc1-c1n(-c2ccccc2-c2ccccc2)c2ccccc2[n+]1C
• InChI: InChI=1S/C33H23F2N2O/c1-20-16-30-25(32-26(35)17-22(34)18-31(32)38-30)19-24(20)33-36(2)28-14-8-9-15-29(28)37(33)27-13-7-6-12-23(27)21-10-4-3-5-11-21/h3-19H,1-2H3/q+1
• InChIKey: DRGRECPDQIEPIY-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 21.95 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(7,9-difluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium?

The IUPAC name of 2-(7,9-difluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium (CID 153464390) is 2-(7,9-difluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium.

What is the SMILES notation for 2-(7,9-difluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium?

The canonical SMILES for 2-(7,9-difluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium is Cc1cc2oc3cc(F)cc(F)c3c2cc1-c1n(-c2ccccc2-c2ccccc2)c2ccccc2[n+]1C.

What is the InChIKey of 2-(7,9-difluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium?

The InChIKey is DRGRECPDQIEPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F2N2O/c1-20-16-30-25(32-26(35)17-22(34)18-31(32)38-30)19-24(20)33-36(2)28-14-8-9-15-29(28)37(33)27-13-7-6-12-23(27)21-10-4-3-5-11-21/h3-19H,1-2H3/q+1.

What are the key properties of 2-(7,9-difluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium?

2-(7,9-difluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium has a molecular weight of 501.56 g/mol, XLogP of 8.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7,9-difluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium is sourced from PubChem (CID 153464390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).