2,3,5-trideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

C31H22F2NO+ — CID 169282686

About 2,3,5-trideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

2,3,5-trideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 169282686) has the molecular formula C31H22F2NO+ and a molecular weight of 465.54 g/mol. Its IUPAC name is 2,3,5-trideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2,3,5-trideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 169282686
• Molecular Formula: C31H22F2NO+
• Molecular Weight: 465.54 g/mol
• Exact Mass: 465.19
• IUPAC Name: 2,3,5-trideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: [2H]c1c(F)c([2H])c(-c2c(C)ccc3c2oc2c(-c4ccc(-c5ccccc5)cc4)c(F)ccc23)[n+](C)c1[2H]
• InChI: InChI=1S/C31H22F2NO/c1-19-8-13-24-25-14-15-26(33)29(22-11-9-21(10-12-22)20-6-4-3-5-7-20)31(25)35-30(24)28(19)27-18-23(32)16-17-34(27)2/h3-18H,1-2H3/q+1/i16D,17D,18D
• InChIKey: QOMBXYXJNDFZDF-LDKTXMCTSA-N
• XLogP: 8.00
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.54
LogP ≤ 5	8.00
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 2,3,5-trideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 2,3,5-trideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 169282686) is 2,3,5-trideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

What is the SMILES notation for 2,3,5-trideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?

The canonical SMILES for 2,3,5-trideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is [2H]c1c(F)c([2H])c(-c2c(C)ccc3c2oc2c(-c4ccc(-c5ccccc5)cc4)c(F)ccc23)[n+](C)c1[2H].

What is the InChIKey of 2,3,5-trideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?

The InChIKey is QOMBXYXJNDFZDF-LDKTXMCTSA-N. The full InChI is InChI=1S/C31H22F2NO/c1-19-8-13-24-25-14-15-26(33)29(22-11-9-21(10-12-22)20-6-4-3-5-7-20)31(25)35-30(24)28(19)27-18-23(32)16-17-34(27)2/h3-18H,1-2H3/q+1/i16D,17D,18D.

What are the key properties of 2,3,5-trideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?

2,3,5-trideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 465.54 g/mol, XLogP of 8.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5-trideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 169282686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).