2-[6-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium

C38H43FNO+ — CID 166038028

About 2-[6-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium

2-[6-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium (PubChem CID 166038028) has the molecular formula C38H43FNO+ and a molecular weight of 549.77 g/mol. Its IUPAC name is 2-[6-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[6-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
• PubChem CID: 166038028
• Molecular Formula: C38H43FNO+
• Molecular Weight: 549.77 g/mol
• Exact Mass: 549.34
• IUPAC Name: 2-[6-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
• SMILES: [2H]C1(c2ccc(-c3c(F)ccc4c3oc3c(-c5cc(CC(C)(C)C)cc[n+]5C)c(C)ccc34)cc2)CCC(C)(C)CC1
• InChI: InChI=1S/C38H43FNO/c1-24-8-13-29-30-14-15-31(39)34(28-11-9-26(10-12-28)27-16-19-38(5,6)20-17-27)36(30)41-35(29)33(24)32-22-25(18-21-40(32)7)23-37(2,3)4/h8-15,18,21-22,27H,16-17,19-20,23H2,1-7H3/q+1/i27D
• InChIKey: JBYFAEIWMMNUSW-BPVCDHNKSA-N
• XLogP: 10.46
• 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	549.77
LogP ≤ 5	10.46
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-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium?

The IUPAC name of 2-[6-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium (CID 166038028) is 2-[6-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium.

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

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

What is the InChIKey of 2-[6-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium?

The InChIKey is JBYFAEIWMMNUSW-BPVCDHNKSA-N. The full InChI is InChI=1S/C38H43FNO/c1-24-8-13-29-30-14-15-31(39)34(28-11-9-26(10-12-28)27-16-19-38(5,6)20-17-27)36(30)41-35(29)33(24)32-22-25(18-21-40(32)7)23-37(2,3)4/h8-15,18,21-22,27H,16-17,19-20,23H2,1-7H3/q+1/i27D.

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

2-[6-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium has a molecular weight of 549.77 g/mol, XLogP of 10.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium is sourced from PubChem (CID 166038028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).