3-tert-butyl-2,5-dideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-[4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium

C36H32F2NO+ — CID 169283150

About 3-tert-butyl-2,5-dideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-[4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium

3-tert-butyl-2,5-dideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-[4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 169283150) has the molecular formula C36H32F2NO+ and a molecular weight of 534.67 g/mol. Its IUPAC name is 3-tert-butyl-2,5-dideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-[4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 3-tert-butyl-2,5-dideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-[4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 169283150
• Molecular Formula: C36H32F2NO+
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.26
• IUPAC Name: 3-tert-butyl-2,5-dideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-[4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: [2H]c1c(F)c(C(C)(C)C)c([2H])[n+](C)c1-c1c(C)ccc2c1oc1c(-c3ccc(-c4ccc(C)cc4)cc3)c(F)ccc12
• InChI: InChI=1S/C36H32F2NO/c1-21-7-10-23(11-8-21)24-12-14-25(15-13-24)33-29(37)18-17-27-26-16-9-22(2)32(34(26)40-35(27)33)31-19-30(38)28(20-39(31)6)36(3,4)5/h7-20H,1-6H3/q+1/i19D,20D
• InChIKey: CUPNUNHVWXRZOZ-RGOSJCSNSA-N
• XLogP: 9.60
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	9.60
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 3-tert-butyl-2,5-dideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-[4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 3-tert-butyl-2,5-dideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-[4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 169283150) is 3-tert-butyl-2,5-dideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-[4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium.

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

The canonical SMILES for 3-tert-butyl-2,5-dideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-[4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium is [2H]c1c(F)c(C(C)(C)C)c([2H])[n+](C)c1-c1c(C)ccc2c1oc1c(-c3ccc(-c4ccc(C)cc4)cc3)c(F)ccc12.

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

The InChIKey is CUPNUNHVWXRZOZ-RGOSJCSNSA-N. The full InChI is InChI=1S/C36H32F2NO/c1-21-7-10-23(11-8-21)24-12-14-25(15-13-24)33-29(37)18-17-27-26-16-9-22(2)32(34(26)40-35(27)33)31-19-30(38)28(20-39(31)6)36(3,4)5/h7-20H,1-6H3/q+1/i19D,20D.

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

3-tert-butyl-2,5-dideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-[4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 534.67 g/mol, XLogP of 9.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-2,5-dideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-[4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 169283150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).