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

C30H25F2N2O+ — CID 153464319

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

2-(7,9-difluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium (PubChem CID 153464319) has the molecular formula C30H25F2N2O+ and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-(7,9-difluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium.

Molecular Properties

• Compound Name: 2-(7,9-difluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium
• PubChem CID: 153464319
• Molecular Formula: C30H25F2N2O+
• Molecular Weight: 467.54 g/mol
• Exact Mass: 467.19
• IUPAC Name: 2-(7,9-difluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium
• SMILES: Cc1cc2oc3cc(F)cc(F)c3c2cc1-c1n(-c2ccccc2C(C)C)c2ccccc2[n+]1C
• InChI: InChI=1S/C30H25F2N2O/c1-17(2)20-9-5-6-10-24(20)34-26-12-8-7-11-25(26)33(4)30(34)21-16-22-27(13-18(21)3)35-28-15-19(31)14-23(32)29(22)28/h5-17H,1-4H3/q+1
• InChIKey: GEALRVXHSPGULU-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 21.95 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.54
LogP ≤ 5	7.73
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-propan-2-ylphenyl)benzimidazol-1-ium?

The IUPAC name of 2-(7,9-difluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium (CID 153464319) is 2-(7,9-difluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium.

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

The canonical SMILES for 2-(7,9-difluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium is Cc1cc2oc3cc(F)cc(F)c3c2cc1-c1n(-c2ccccc2C(C)C)c2ccccc2[n+]1C.

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

The InChIKey is GEALRVXHSPGULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N2O/c1-17(2)20-9-5-6-10-24(20)34-26-12-8-7-11-25(26)33(4)30(34)21-16-22-27(13-18(21)3)35-28-15-19(31)14-23(32)29(22)28/h5-17H,1-4H3/q+1.

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

2-(7,9-difluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium has a molecular weight of 467.54 g/mol, XLogP of 7.73, 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-propan-2-ylphenyl)benzimidazol-1-ium is sourced from PubChem (CID 153464319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).