6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile

C39H28FN2O+ — CID 169283066

About 6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile

6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile (PubChem CID 169283066) has the molecular formula C39H28FN2O+ and a molecular weight of 564.69 g/mol. Its IUPAC name is 6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
• PubChem CID: 169283066
• Molecular Formula: C39H28FN2O+
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.25
• IUPAC Name: 6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
• SMILES: [2H]c1c(C([2H])([2H])[2H])c(F)c([2H])[n+](C)c1-c1c(C)ccc2c1oc1c(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c(C#N)ccc12
• InChI: InChI=1S/C39H28FN2O/c1-24-9-19-32-33-20-18-31(22-41)37(39(33)43-38(32)36(24)35-21-25(2)34(40)23-42(35)3)30-16-14-29(15-17-30)28-12-10-27(11-13-28)26-7-5-4-6-8-26/h4-21,23H,1-3H3/q+1/i2D3,21D,23D
• InChIKey: XPDKGIHOHHJDNV-CYWOZIMLSA-N
• XLogP: 9.71
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile?

The IUPAC name of 6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile (CID 169283066) is 6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile.

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

The canonical SMILES for 6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile is [2H]c1c(C([2H])([2H])[2H])c(F)c([2H])[n+](C)c1-c1c(C)ccc2c1oc1c(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c(C#N)ccc12.

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

The InChIKey is XPDKGIHOHHJDNV-CYWOZIMLSA-N. The full InChI is InChI=1S/C39H28FN2O/c1-24-9-19-32-33-20-18-31(22-41)37(39(33)43-38(32)36(24)35-21-25(2)34(40)23-42(35)3)30-16-14-29(15-17-30)28-12-10-27(11-13-28)26-7-5-4-6-8-26/h4-21,23H,1-3H3/q+1/i2D3,21D,23D.

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

6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile has a molecular weight of 564.69 g/mol, XLogP of 9.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile is sourced from PubChem (CID 169283066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).