2-[7-fluoro-3-methyl-6-[4-(4-methylcyclohexyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium

C32H31FNO+ — CID 166037982

About 2-[7-fluoro-3-methyl-6-[4-(4-methylcyclohexyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[7-fluoro-3-methyl-6-[4-(4-methylcyclohexyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166037982) has the molecular formula C32H31FNO+ and a molecular weight of 464.60 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-6-[4-(4-methylcyclohexyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[7-fluoro-3-methyl-6-[4-(4-methylcyclohexyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 166037982
• Molecular Formula: C32H31FNO+
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.24
• IUPAC Name: 2-[7-fluoro-3-methyl-6-[4-(4-methylcyclohexyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: Cc1ccc2c(oc3c(-c4ccc(C5CCC(C)CC5)cc4)c(F)ccc32)c1-c1cccc[n+]1C
• InChI: InChI=1S/C32H31FNO/c1-20-7-10-22(11-8-20)23-12-14-24(15-13-23)30-27(33)18-17-26-25-16-9-21(2)29(31(25)35-32(26)30)28-6-4-5-19-34(28)3/h4-6,9,12-20,22H,7-8,10-11H2,1-3H3/q+1
• InChIKey: FAABAKASWPEDCK-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.60
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-3-methyl-6-[4-(4-methylcyclohexyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 2-[7-fluoro-3-methyl-6-[4-(4-methylcyclohexyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166037982) is 2-[7-fluoro-3-methyl-6-[4-(4-methylcyclohexyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium.

What is the SMILES notation for 2-[7-fluoro-3-methyl-6-[4-(4-methylcyclohexyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium?

The canonical SMILES for 2-[7-fluoro-3-methyl-6-[4-(4-methylcyclohexyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4ccc(C5CCC(C)CC5)cc4)c(F)ccc32)c1-c1cccc[n+]1C.

What is the InChIKey of 2-[7-fluoro-3-methyl-6-[4-(4-methylcyclohexyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium?

The InChIKey is FAABAKASWPEDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FNO/c1-20-7-10-22(11-8-20)23-12-14-24(15-13-23)30-27(33)18-17-26-25-16-9-21(2)29(31(25)35-32(26)30)28-6-4-5-19-34(28)3/h4-6,9,12-20,22H,7-8,10-11H2,1-3H3/q+1.

What are the key properties of 2-[7-fluoro-3-methyl-6-[4-(4-methylcyclohexyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium?

2-[7-fluoro-3-methyl-6-[4-(4-methylcyclohexyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 464.60 g/mol, XLogP of 8.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-fluoro-3-methyl-6-[4-(4-methylcyclohexyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166037982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).