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

C37H33FNO+ — CID 164849822

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

2-[6-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 164849822) has the molecular formula C37H33FNO+ and a molecular weight of 527.68 g/mol. Its IUPAC name is 2-[6-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[6-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 164849822
• Molecular Formula: C37H33FNO+
• Molecular Weight: 527.68 g/mol
• Exact Mass: 527.26
• IUPAC Name: 2-[6-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: [2H]C1(c2ccc(-c3ccc(-c4c(F)ccc5c4oc4c(-c6cccc[n+]6C)c(C)ccc45)cc3)cc2)CCCCC1
• InChI: InChI=1S/C37H33FNO/c1-24-11-20-30-31-21-22-32(38)35(37(31)40-36(30)34(24)33-10-6-7-23-39(33)2)29-18-16-28(17-19-29)27-14-12-26(13-15-27)25-8-4-3-5-9-25/h6-7,10-23,25H,3-5,8-9H2,1-2H3/q+1/i25D
• InChIKey: QLIAMWNJXLNMBW-ZPJDWWTCSA-N
• XLogP: 9.91
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.68
LogP ≤ 5	9.91
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-(1-deuteriocyclohexyl)phenyl]phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 2-[6-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 164849822) is 2-[6-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

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

The canonical SMILES for 2-[6-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is [2H]C1(c2ccc(-c3ccc(-c4c(F)ccc5c4oc4c(-c6cccc[n+]6C)c(C)ccc45)cc3)cc2)CCCCC1.

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

The InChIKey is QLIAMWNJXLNMBW-ZPJDWWTCSA-N. The full InChI is InChI=1S/C37H33FNO/c1-24-11-20-30-31-21-22-32(38)35(37(31)40-36(30)34(24)33-10-6-7-23-39(33)2)29-18-16-28(17-19-29)27-14-12-26(13-15-27)25-8-4-3-5-9-25/h6-7,10-23,25H,3-5,8-9H2,1-2H3/q+1/i25D.

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

2-[6-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 527.68 g/mol, XLogP of 9.91, 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-(1-deuteriocyclohexyl)phenyl]phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 164849822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).