2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C₂₉H₂₇FNOS+ — CID 166037966

About 2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166037966) has the molecular formula C₂₉H₂₇FNOS+ and a molecular weight of 456.61 g/mol. Its IUPAC name is 2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 166037966
• Molecular Formula: C₂₉H₂₇FNOS+
• Molecular Weight: 456.61 g/mol
• Exact Mass: 456.18
• IUPAC Name: 2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: Cc1ccc2c(oc3c(-c4ccc(C5CCCCC5)s4)c(F)ccc32)c1-c1cccc[n+]1C
• InChI: InChI=1S/C29H27FNOS/c1-18-11-12-20-21-13-14-22(30)27(25-16-15-24(33-25)19-8-4-3-5-9-19)29(21)32-28(20)26(18)23-10-6-7-17-31(23)2/h6-7,10-17,19H,3-5,8-9H2,1-2H3/q+1
• InChIKey: JMKPFLXSITYKQT-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 17.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.61
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166037966) is 2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

What is the SMILES notation for 2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The canonical SMILES for 2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4ccc(C5CCCCC5)s4)c(F)ccc32)c1-c1cccc[n+]1C.

What is the InChIKey of 2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The InChIKey is JMKPFLXSITYKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FNOS/c1-18-11-12-20-21-13-14-22(30)27(25-16-15-24(33-25)19-8-4-3-5-9-19)29(21)32-28(20)26(18)23-10-6-7-17-31(23)2/h6-7,10-17,19H,3-5,8-9H2,1-2H3/q+1.

What are the key properties of 2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 456.61 g/mol, XLogP of 8.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(5-cyclohexylthiophen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166037966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166037966 — identifiers, structure, computed properties (public domain)

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