3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium

C32H31N2O+ — CID 163804878

About 3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium

3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 163804878) has the molecular formula C32H31N2O+ and a molecular weight of 465.65 g/mol. Its IUPAC name is 3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 163804878
• Molecular Formula: C32H31N2O+
• Molecular Weight: 465.65 g/mol
• Exact Mass: 465.28
• IUPAC Name: 3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]c1c(C([2H])([2H])C(C)C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1c(-c3ccccc3)c([N+]#[C-])ccc12
• InChI: InChI=1S/C32H31N2O/c1-19(2)17-24-18-28(34(7)22(5)21(24)4)29-20(3)13-14-25-26-15-16-27(33-6)30(32(26)35-31(25)29)23-11-9-8-10-12-23/h8-16,18-19H,17H2,1-5,7H3/q+1/i4D3,17D2,18D
• InChIKey: GLSPMCCAYGCAOL-ACNMQFLASA-N
• XLogP: 8.42
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.65
LogP ≤ 5	8.42
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-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium (CID 163804878) is 3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium is [2H]c1c(C([2H])([2H])C(C)C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)ccc2c1oc1c(-c3ccccc3)c([N+]#[C-])ccc12.

What is the InChIKey of 3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is GLSPMCCAYGCAOL-ACNMQFLASA-N. The full InChI is InChI=1S/C32H31N2O/c1-19(2)17-24-18-28(34(7)22(5)21(24)4)29-20(3)13-14-25-26-15-16-27(33-6)30(32(26)35-31(25)29)23-11-9-8-10-12-23/h8-16,18-19H,17H2,1-5,7H3/q+1/i4D3,17D2,18D.

What are the key properties of 3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium?

3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 465.65 g/mol, XLogP of 8.42, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 163804878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).