5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium

C27H18F2N3O+ — CID 91102091

About 5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium

5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium (PubChem CID 91102091) has the molecular formula C27H18F2N3O+ and a molecular weight of 438.46 g/mol. Its IUPAC name is 5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium.

Molecular Properties

• Compound Name: 5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium
• PubChem CID: 91102091
• Molecular Formula: C27H18F2N3O+
• Molecular Weight: 438.46 g/mol
• Exact Mass: 438.14
• IUPAC Name: 5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium
• SMILES: Fc1cccc(-c2nc3cc[n+](Cc4ccc(-c5cc6ccccc6o5)cc4)cc3[nH]2)c1F
• InChI: InChI=1S/C27H17F2N3O/c28-21-6-3-5-20(26(21)29)27-30-22-12-13-32(16-23(22)31-27)15-17-8-10-18(11-9-17)25-14-19-4-1-2-7-24(19)33-25/h1-14,16H,15H2/p+1
• InChIKey: SLTADVOILXOWTR-UHFFFAOYSA-O
• XLogP: 6.26
• TPSA: 45.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.46
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
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 5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium?

The IUPAC name of 5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium (CID 91102091) is 5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium.

What is the SMILES notation for 5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium?

The canonical SMILES for 5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium is Fc1cccc(-c2nc3cc[n+](Cc4ccc(-c5cc6ccccc6o5)cc4)cc3[nH]2)c1F.

What is the InChIKey of 5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium?

The InChIKey is SLTADVOILXOWTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H17F2N3O/c28-21-6-3-5-20(26(21)29)27-30-22-12-13-32(16-23(22)31-27)15-17-8-10-18(11-9-17)25-14-19-4-1-2-7-24(19)33-25/h1-14,16H,15H2/p+1.

What are the key properties of 5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium?

5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium has a molecular weight of 438.46 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium is sourced from PubChem (CID 91102091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).