2-fluoro-7-methyl-6-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C28H21FN3O+ — CID 153464410

About 2-fluoro-7-methyl-6-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

2-fluoro-7-methyl-6-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464410) has the molecular formula C28H21FN3O+ and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-fluoro-7-methyl-6-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-fluoro-7-methyl-6-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 153464410
• Molecular Formula: C28H21FN3O+
• Molecular Weight: 434.49 g/mol
• Exact Mass: 434.17
• IUPAC Name: 2-fluoro-7-methyl-6-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1cc2oc3nc(F)ccc3c2cc1-c1n(-c2ccccc2-c2ccccc2)cc[n+]1C
• InChI: InChI=1S/C28H21FN3O/c1-18-16-25-23(21-12-13-26(29)30-27(21)33-25)17-22(18)28-31(2)14-15-32(28)24-11-7-6-10-20(24)19-8-4-3-5-9-19/h3-17H,1-2H3/q+1
• InChIKey: HHZMPEBETAHHDA-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 34.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.49
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-7-methyl-6-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2-fluoro-7-methyl-6-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 153464410) is 2-fluoro-7-methyl-6-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 2-fluoro-7-methyl-6-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2-fluoro-7-methyl-6-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1cc2oc3nc(F)ccc3c2cc1-c1n(-c2ccccc2-c2ccccc2)cc[n+]1C.

What is the InChIKey of 2-fluoro-7-methyl-6-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is HHZMPEBETAHHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN3O/c1-18-16-25-23(21-12-13-26(29)30-27(21)33-25)17-22(18)28-31(2)14-15-32(28)24-11-7-6-10-20(24)19-8-4-3-5-9-19/h3-17H,1-2H3/q+1.

What are the key properties of 2-fluoro-7-methyl-6-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

2-fluoro-7-methyl-6-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 434.49 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-7-methyl-6-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).