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

C36H32F2NO+ — CID 169283010

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

4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 169283010) has the molecular formula C36H32F2NO+ and a molecular weight of 534.67 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 169283010
• Molecular Formula: C36H32F2NO+
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.26
• IUPAC Name: 4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: [2H]C([2H])(c1cc(-c2c(C)ccc3c2oc2c(-c4ccc(-c5ccccc5)cc4)c(F)ccc23)[n+](C)cc1F)C(C)(C)C
• InChI: InChI=1S/C36H32F2NO/c1-22-11-16-27-28-17-18-29(37)33(25-14-12-24(13-15-25)23-9-7-6-8-10-23)35(28)40-34(27)32(22)31-19-26(20-36(2,3)4)30(38)21-39(31)5/h6-19,21H,20H2,1-5H3/q+1/i20D2
• InChIKey: SWZRRKLAEMDDJU-FCLBBQIASA-N
• XLogP: 9.59
• 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	534.67
LogP ≤ 5	9.59
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 4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 169283010) is 4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

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

The canonical SMILES for 4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is [2H]C([2H])(c1cc(-c2c(C)ccc3c2oc2c(-c4ccc(-c5ccccc5)cc4)c(F)ccc23)[n+](C)cc1F)C(C)(C)C.

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

The InChIKey is SWZRRKLAEMDDJU-FCLBBQIASA-N. The full InChI is InChI=1S/C36H32F2NO/c1-22-11-16-27-28-17-18-29(37)33(25-14-12-24(13-15-25)23-9-7-6-8-10-23)35(28)40-34(27)32(22)31-19-26(20-36(2,3)4)30(38)21-39(31)5/h6-19,21H,20H2,1-5H3/q+1/i20D2.

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

4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 534.67 g/mol, XLogP of 9.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 169283010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).