2-[6-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1-methylpyridin-1-ium

C37H38F2NO+ — CID 166038166

About 2-[6-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1-methylpyridin-1-ium

2-[6-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1-methylpyridin-1-ium (PubChem CID 166038166) has the molecular formula C37H38F2NO+ and a molecular weight of 551.72 g/mol. Its IUPAC name is 2-[6-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[6-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1-methylpyridin-1-ium
• PubChem CID: 166038166
• Molecular Formula: C37H38F2NO+
• Molecular Weight: 551.72 g/mol
• Exact Mass: 551.30
• IUPAC Name: 2-[6-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1-methylpyridin-1-ium
• SMILES: [2H]C1(c2ccc(-c3c(F)ccc4c3oc3c(-c5cc(F)cc[n+]5C)c(C)ccc34)cc2)CCC(C2CCCCC2)CC1
• InChI: InChI=1S/C37H38F2NO/c1-23-8-17-30-31-18-19-32(39)35(37(31)41-36(30)34(23)33-22-29(38)20-21-40(33)2)28-15-13-27(14-16-28)26-11-9-25(10-12-26)24-6-4-3-5-7-24/h8,13-22,24-26H,3-7,9-12H2,1-2H3/q+1/i26D
• InChIKey: QYLCFCOYIGNSEO-HKAOEGRMSA-N
• XLogP: 10.19
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.72
LogP ≤ 5	10.19
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-[6-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1-methylpyridin-1-ium?

The IUPAC name of 2-[6-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1-methylpyridin-1-ium (CID 166038166) is 2-[6-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1-methylpyridin-1-ium.

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

The canonical SMILES for 2-[6-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1-methylpyridin-1-ium is [2H]C1(c2ccc(-c3c(F)ccc4c3oc3c(-c5cc(F)cc[n+]5C)c(C)ccc34)cc2)CCC(C2CCCCC2)CC1.

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

The InChIKey is QYLCFCOYIGNSEO-HKAOEGRMSA-N. The full InChI is InChI=1S/C37H38F2NO/c1-23-8-17-30-31-18-19-32(39)35(37(31)41-36(30)34(23)33-22-29(38)20-21-40(33)2)28-15-13-27(14-16-28)26-11-9-25(10-12-26)24-6-4-3-5-7-24/h8,13-22,24-26H,3-7,9-12H2,1-2H3/q+1/i26D.

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

2-[6-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1-methylpyridin-1-ium has a molecular weight of 551.72 g/mol, XLogP of 10.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1-methylpyridin-1-ium is sourced from PubChem (CID 166038166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).