5-(1,1-dideuterio-2-methylpropyl)-4-fluoro-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium

C30H26FN2O+ — CID 164778816

About 5-(1,1-dideuterio-2-methylpropyl)-4-fluoro-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium

5-(1,1-dideuterio-2-methylpropyl)-4-fluoro-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 164778816) has the molecular formula C30H26FN2O+ and a molecular weight of 451.56 g/mol. Its IUPAC name is 5-(1,1-dideuterio-2-methylpropyl)-4-fluoro-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 5-(1,1-dideuterio-2-methylpropyl)-4-fluoro-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
• PubChem CID: 164778816
• Molecular Formula: C30H26FN2O+
• Molecular Weight: 451.56 g/mol
• Exact Mass: 451.21
• IUPAC Name: 5-(1,1-dideuterio-2-methylpropyl)-4-fluoro-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
• SMILES: [2H]C([2H])(c1c[n+](C)c(-c2c(C)cc(-c3ccccc3)c3c2oc2c([N+]#[C-])cccc23)cc1F)C(C)C
• InChI: InChI=1S/C30H26FN2O/c1-18(2)14-21-17-33(5)26(16-24(21)31)27-19(3)15-23(20-10-7-6-8-11-20)28-22-12-9-13-25(32-4)29(22)34-30(27)28/h6-13,15-18H,14H2,1-3,5H3/q+1/i14D2
• InChIKey: DJDHZKMLTXYLQO-FNHLFAINSA-N
• XLogP: 7.94
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.56
LogP ≤ 5	7.94
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 5-(1,1-dideuterio-2-methylpropyl)-4-fluoro-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?

The IUPAC name of 5-(1,1-dideuterio-2-methylpropyl)-4-fluoro-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 164778816) is 5-(1,1-dideuterio-2-methylpropyl)-4-fluoro-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

What is the SMILES notation for 5-(1,1-dideuterio-2-methylpropyl)-4-fluoro-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?

The canonical SMILES for 5-(1,1-dideuterio-2-methylpropyl)-4-fluoro-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium is [2H]C([2H])(c1c[n+](C)c(-c2c(C)cc(-c3ccccc3)c3c2oc2c([N+]#[C-])cccc23)cc1F)C(C)C.

What is the InChIKey of 5-(1,1-dideuterio-2-methylpropyl)-4-fluoro-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?

The InChIKey is DJDHZKMLTXYLQO-FNHLFAINSA-N. The full InChI is InChI=1S/C30H26FN2O/c1-18(2)14-21-17-33(5)26(16-24(21)31)27-19(3)15-23(20-10-7-6-8-11-20)28-22-12-9-13-25(32-4)29(22)34-30(27)28/h6-13,15-18H,14H2,1-3,5H3/q+1/i14D2.

What are the key properties of 5-(1,1-dideuterio-2-methylpropyl)-4-fluoro-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?

5-(1,1-dideuterio-2-methylpropyl)-4-fluoro-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 451.56 g/mol, XLogP of 7.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1-dideuterio-2-methylpropyl)-4-fluoro-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 164778816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).