2-[7-fluoro-3-methyl-6-(4-spiro[4.5]decan-9-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

C35H35FNO+ — CID 166037907

About 2-[7-fluoro-3-methyl-6-(4-spiro[4.5]decan-9-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[7-fluoro-3-methyl-6-(4-spiro[4.5]decan-9-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166037907) has the molecular formula C35H35FNO+ and a molecular weight of 504.67 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-6-(4-spiro[4.5]decan-9-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[7-fluoro-3-methyl-6-(4-spiro[4.5]decan-9-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 166037907
• Molecular Formula: C35H35FNO+
• Molecular Weight: 504.67 g/mol
• Exact Mass: 504.27
• IUPAC Name: 2-[7-fluoro-3-methyl-6-(4-spiro[4.5]decan-9-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: Cc1ccc2c(oc3c(-c4ccc(C5CCCC6(CCCC6)C5)cc4)c(F)ccc32)c1-c1cccc[n+]1C
• InChI: InChI=1S/C35H35FNO/c1-23-10-15-27-28-16-17-29(36)32(34(28)38-33(27)31(23)30-9-3-6-21-37(30)2)25-13-11-24(12-14-25)26-8-7-20-35(22-26)18-4-5-19-35/h3,6,9-17,21,26H,4-5,7-8,18-20,22H2,1-2H3/q+1
• InChIKey: XMTJYLBGHFJXSS-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.67
LogP ≤ 5	9.41
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-spiro[4.5]decan-9-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 2-[7-fluoro-3-methyl-6-(4-spiro[4.5]decan-9-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166037907) is 2-[7-fluoro-3-methyl-6-(4-spiro[4.5]decan-9-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

What is the SMILES notation for 2-[7-fluoro-3-methyl-6-(4-spiro[4.5]decan-9-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?

The canonical SMILES for 2-[7-fluoro-3-methyl-6-(4-spiro[4.5]decan-9-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4ccc(C5CCCC6(CCCC6)C5)cc4)c(F)ccc32)c1-c1cccc[n+]1C.

What is the InChIKey of 2-[7-fluoro-3-methyl-6-(4-spiro[4.5]decan-9-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?

The InChIKey is XMTJYLBGHFJXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FNO/c1-23-10-15-27-28-16-17-29(36)32(34(28)38-33(27)31(23)30-9-3-6-21-37(30)2)25-13-11-24(12-14-25)26-8-7-20-35(22-26)18-4-5-19-35/h3,6,9-17,21,26H,4-5,7-8,18-20,22H2,1-2H3/q+1.

What are the key properties of 2-[7-fluoro-3-methyl-6-(4-spiro[4.5]decan-9-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?

2-[7-fluoro-3-methyl-6-(4-spiro[4.5]decan-9-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 504.67 g/mol, XLogP of 9.41, 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-spiro[4.5]decan-9-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166037907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).