8-[4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-5-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

C101H84F2N8O4+4 — CID 161091571

About 8-[4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-5-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

8-[4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-5-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 161091571) has the molecular formula C101H84F2N8O4+4 and a molecular weight of 1511.83 g/mol. Its IUPAC name is 8-[4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-5-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-5-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 161091571
• Molecular Formula: C101H84F2N8O4+4
• Molecular Weight: 1511.83 g/mol
• Exact Mass: 1510.66
• IUPAC Name: 8-[4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-5-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc(-c2ccc(-c3c(C)ccc4c3oc3ncccc34)[n+](C)c2)cc1.Cc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc(F)c(CC(C)C)c2)cc[n+]1C.Cc1ccc2c(oc3ncccc32)c1-c1ccc(-c2ccc(F)cc2)c[n+]1C.Cc1ccc2c(oc3ncccc32)c1-c1ccc(-c2ccccc2)c[n+]1C
• InChI: InChI=1S/C28H26FN2O.C25H21N2O.C24H18FN2O.C24H19N2O/c1-17(2)14-21-15-19(8-10-24(21)29)20-11-13-31(4)25(16-20)26-18(3)7-9-22-23-6-5-12-30-28(23)32-27(22)26;1-16-6-9-18(10-7-16)19-11-13-22(27(3)15-19)23-17(2)8-12-20-21-5-4-14-26-25(21)28-24(20)23;1-15-5-11-19-20-4-3-13-26-24(20)28-23(19)22(15)21-12-8-17(14-27(21)2)16-6-9-18(25)10-7-16;1-16-10-12-19-20-9-6-14-25-24(20)27-23(19)22(16)21-13-11-18(15-26(21)2)17-7-4-3-5-8-17/h5-13,15-17H,14H2,1-4H3;4-15H,1-3H3;3-14H,1-2H3;3-15H,1-2H3/q4*+1
• InChIKey: TXCSRBIEPGHXSE-UHFFFAOYSA-N
• XLogP: 23.58
• TPSA: 119.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1511.83
LogP ≤ 5	23.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-5-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-5-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 161091571) is 8-[4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-5-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-5-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-5-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is Cc1ccc(-c2ccc(-c3c(C)ccc4c3oc3ncccc34)[n+](C)c2)cc1.Cc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc(F)c(CC(C)C)c2)cc[n+]1C.Cc1ccc2c(oc3ncccc32)c1-c1ccc(-c2ccc(F)cc2)c[n+]1C.Cc1ccc2c(oc3ncccc32)c1-c1ccc(-c2ccccc2)c[n+]1C.

What is the InChIKey of 8-[4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-5-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is TXCSRBIEPGHXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN2O.C25H21N2O.C24H18FN2O.C24H19N2O/c1-17(2)14-21-15-19(8-10-24(21)29)20-11-13-31(4)25(16-20)26-18(3)7-9-22-23-6-5-12-30-28(23)32-27(22)26;1-16-6-9-18(10-7-16)19-11-13-22(27(3)15-19)23-17(2)8-12-20-21-5-4-14-26-25(21)28-24(20)23;1-15-5-11-19-20-4-3-13-26-24(20)28-23(19)22(15)21-12-8-17(14-27(21)2)16-6-9-18(25)10-7-16;1-16-10-12-19-20-9-6-14-25-24(20)27-23(19)22(16)21-13-11-18(15-26(21)2)17-7-4-3-5-8-17/h5-13,15-17H,14H2,1-4H3;4-15H,1-3H3;3-14H,1-2H3;3-15H,1-2H3/q4*+1.

What are the key properties of 8-[4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-5-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

8-[4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-5-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 1511.83 g/mol, XLogP of 23.58, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[4-fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-5-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 161091571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).