4-fluoro-2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium

C31H28F2NO+ — CID 166052110

About 4-fluoro-2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium

4-fluoro-2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 166052110) has the molecular formula C31H28F2NO+ and a molecular weight of 475.61 g/mol. Its IUPAC name is 4-fluoro-2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-fluoro-2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 166052110
• Molecular Formula: C31H28F2NO+
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.26
• IUPAC Name: 4-fluoro-2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc5c(c4)C([2H])([2H])C(C)(C)C5([2H])[2H])c(F)ccc23)cc1F
• InChI: InChI=1S/C31H28F2NO/c1-17-6-9-22-23-10-11-24(32)28(19-7-8-20-14-31(3,4)15-21(20)12-19)30(23)35-29(22)27(17)26-13-25(33)18(2)16-34(26)5/h6-13,16H,14-15H2,1-5H3/q+1/i2D3,14D2,15D2
• InChIKey: WBIXYXQQFMDZCJ-OHKFKYSQSA-N
• XLogP: 7.76
• 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	475.61
LogP ≤ 5	7.76
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-fluoro-2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 4-fluoro-2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium (CID 166052110) is 4-fluoro-2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 4-fluoro-2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 4-fluoro-2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc5c(c4)C([2H])([2H])C(C)(C)C5([2H])[2H])c(F)ccc23)cc1F.

What is the InChIKey of 4-fluoro-2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is WBIXYXQQFMDZCJ-OHKFKYSQSA-N. The full InChI is InChI=1S/C31H28F2NO/c1-17-6-9-22-23-10-11-24(32)28(19-7-8-20-14-31(3,4)15-21(20)12-19)30(23)35-29(22)27(17)26-13-25(33)18(2)16-34(26)5/h6-13,16H,14-15H2,1-5H3/q+1/i2D3,14D2,15D2.

What are the key properties of 4-fluoro-2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?

4-fluoro-2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 475.61 g/mol, XLogP of 7.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 166052110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).