4-fluoro-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium

C22H18FN2O+ — CID 164778695

About 4-fluoro-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium

4-fluoro-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 164778695) has the molecular formula C22H18FN2O+ and a molecular weight of 351.43 g/mol. Its IUPAC name is 4-fluoro-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-fluoro-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 164778695
• Molecular Formula: C22H18FN2O+
• Molecular Weight: 351.43 g/mol
• Exact Mass: 351.18
• IUPAC Name: 4-fluoro-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)cc(C([2H])([2H])[2H])c3c2oc2c([N+]#[C-])cccc23)cc1F
• InChI: InChI=1S/C22H18FN2O/c1-12-9-13(2)20(18-10-16(23)14(3)11-25(18)5)22-19(12)15-7-6-8-17(24-4)21(15)26-22/h6-11H,1-3,5H3/q+1/i1D3,3D3
• InChIKey: GHPIMRXWJXBXGQ-WTJPRRJNSA-N
• XLogP: 5.69
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	351.43
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 4-fluoro-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium (CID 164778695) is 4-fluoro-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium.

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

The canonical SMILES for 4-fluoro-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)cc(C([2H])([2H])[2H])c3c2oc2c([N+]#[C-])cccc23)cc1F.

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

The InChIKey is GHPIMRXWJXBXGQ-WTJPRRJNSA-N. The full InChI is InChI=1S/C22H18FN2O/c1-12-9-13(2)20(18-10-16(23)14(3)11-25(18)5)22-19(12)15-7-6-8-17(24-4)21(15)26-22/h6-11H,1-3,5H3/q+1/i1D3,3D3.

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

4-fluoro-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 351.43 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 164778695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).