7-methyl-8-[1-methyl-3-[4-(4-pyrimidin-4-ylphenyl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C36H26N5O+ — CID 167388050

About 7-methyl-8-[1-methyl-3-[4-(4-pyrimidin-4-ylphenyl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

7-methyl-8-[1-methyl-3-[4-(4-pyrimidin-4-ylphenyl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 167388050) has the molecular formula C36H26N5O+ and a molecular weight of 544.64 g/mol. Its IUPAC name is 7-methyl-8-[1-methyl-3-[4-(4-pyrimidin-4-ylphenyl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 7-methyl-8-[1-methyl-3-[4-(4-pyrimidin-4-ylphenyl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 167388050
• Molecular Formula: C36H26N5O+
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.21
• IUPAC Name: 7-methyl-8-[1-methyl-3-[4-(4-pyrimidin-4-ylphenyl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc2c(oc3ncccc32)c1-c1n(-c2ccc(-c3ccc(-c4ccncn4)cc3)cc2)c2ccccc2[n+]1C
• InChI: InChI=1S/C36H26N5O/c1-23-9-18-28-29-6-5-20-38-35(29)42-34(28)33(23)36-40(2)31-7-3-4-8-32(31)41(36)27-16-14-25(15-17-27)24-10-12-26(13-11-24)30-19-21-37-22-39-30/h3-22H,1-2H3/q+1
• InChIKey: YFCGWEVSSMQAOP-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 60.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-[1-methyl-3-[4-(4-pyrimidin-4-ylphenyl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 7-methyl-8-[1-methyl-3-[4-(4-pyrimidin-4-ylphenyl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 167388050) is 7-methyl-8-[1-methyl-3-[4-(4-pyrimidin-4-ylphenyl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 7-methyl-8-[1-methyl-3-[4-(4-pyrimidin-4-ylphenyl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 7-methyl-8-[1-methyl-3-[4-(4-pyrimidin-4-ylphenyl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3ncccc32)c1-c1n(-c2ccc(-c3ccc(-c4ccncn4)cc3)cc2)c2ccccc2[n+]1C.

What is the InChIKey of 7-methyl-8-[1-methyl-3-[4-(4-pyrimidin-4-ylphenyl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is YFCGWEVSSMQAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N5O/c1-23-9-18-28-29-6-5-20-38-35(29)42-34(28)33(23)36-40(2)31-7-3-4-8-32(31)41(36)27-16-14-25(15-17-27)24-10-12-26(13-11-24)30-19-21-37-22-39-30/h3-22H,1-2H3/q+1.

What are the key properties of 7-methyl-8-[1-methyl-3-[4-(4-pyrimidin-4-ylphenyl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

7-methyl-8-[1-methyl-3-[4-(4-pyrimidin-4-ylphenyl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 544.64 g/mol, XLogP of 7.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-8-[1-methyl-3-[4-(4-pyrimidin-4-ylphenyl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 167388050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).