3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium

C32H31N2O+ — CID 163894226

About 3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium

3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium (PubChem CID 163894226) has the molecular formula C32H31N2O+ and a molecular weight of 463.64 g/mol. Its IUPAC name is 3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium.

Molecular Properties

• Compound Name: 3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium
• PubChem CID: 163894226
• Molecular Formula: C32H31N2O+
• Molecular Weight: 463.64 g/mol
• Exact Mass: 463.27
• IUPAC Name: 3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium
• SMILES: [2H]c1c(C([2H])([2H])C(C)(C)C)c([2H])c(-c2c(C)ccc3c2oc2c([N+]#[C-])ccc(-c4ccccc4)c23)[n+](C)c1C
• InChI: InChI=1S/C32H31N2O/c1-20-13-14-25-29-24(23-11-9-8-10-12-23)15-16-26(33-6)31(29)35-30(25)28(20)27-18-22(19-32(3,4)5)17-21(2)34(27)7/h8-18H,19H2,1-5,7H3/q+1/i17D,18D,19D2
• InChIKey: COWKCBLTAMRDRX-BFXQDNMDSA-N
• XLogP: 8.50
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.64
LogP ≤ 5	8.50
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 3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium?

The IUPAC name of 3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium (CID 163894226) is 3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium.

What is the SMILES notation for 3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium?

The canonical SMILES for 3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium is [2H]c1c(C([2H])([2H])C(C)(C)C)c([2H])c(-c2c(C)ccc3c2oc2c([N+]#[C-])ccc(-c4ccccc4)c23)[n+](C)c1C.

What is the InChIKey of 3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium?

The InChIKey is COWKCBLTAMRDRX-BFXQDNMDSA-N. The full InChI is InChI=1S/C32H31N2O/c1-20-13-14-25-29-24(23-11-9-8-10-12-23)15-16-26(33-6)31(29)35-30(25)28(20)27-18-22(19-32(3,4)5)17-21(2)34(27)7/h8-18H,19H2,1-5,7H3/q+1/i17D,18D,19D2.

What are the key properties of 3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium?

3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium has a molecular weight of 463.64 g/mol, XLogP of 8.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium is sourced from PubChem (CID 163894226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).