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

C34H29FNO+ — CID 166037597

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

2-[7-fluoro-3-methyl-6-(3-naphthalen-1-ylcyclopentyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166037597) has the molecular formula C34H29FNO+ and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-6-(3-naphthalen-1-ylcyclopentyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[7-fluoro-3-methyl-6-(3-naphthalen-1-ylcyclopentyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 166037597
• Molecular Formula: C34H29FNO+
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.22
• IUPAC Name: 2-[7-fluoro-3-methyl-6-(3-naphthalen-1-ylcyclopentyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: Cc1ccc2c(oc3c(C4CCC(c5cccc6ccccc56)C4)c(F)ccc32)c1-c1cccc[n+]1C
• InChI: InChI=1S/C34H29FNO/c1-21-13-16-27-28-17-18-29(35)32(34(28)37-33(27)31(21)30-12-5-6-19-36(30)2)24-15-14-23(20-24)26-11-7-9-22-8-3-4-10-25(22)26/h3-13,16-19,23-24H,14-15,20H2,1-2H3/q+1
• InChIKey: BYJKAWVQGRIESL-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	8.73
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-(3-naphthalen-1-ylcyclopentyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 2-[7-fluoro-3-methyl-6-(3-naphthalen-1-ylcyclopentyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166037597) is 2-[7-fluoro-3-methyl-6-(3-naphthalen-1-ylcyclopentyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

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

The canonical SMILES for 2-[7-fluoro-3-methyl-6-(3-naphthalen-1-ylcyclopentyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(C4CCC(c5cccc6ccccc56)C4)c(F)ccc32)c1-c1cccc[n+]1C.

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

The InChIKey is BYJKAWVQGRIESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FNO/c1-21-13-16-27-28-17-18-29(35)32(34(28)37-33(27)31(21)30-12-5-6-19-36(30)2)24-15-14-23(20-24)26-11-7-9-22-8-3-4-10-25(22)26/h3-13,16-19,23-24H,14-15,20H2,1-2H3/q+1.

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

2-[7-fluoro-3-methyl-6-(3-naphthalen-1-ylcyclopentyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 486.61 g/mol, XLogP of 8.73, 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-(3-naphthalen-1-ylcyclopentyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166037597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).