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

C28H23N2O+ — CID 163626429

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

3,4-dideuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 163626429) has the molecular formula C28H23N2O+ and a molecular weight of 408.54 g/mol. Its IUPAC name is 3,4-dideuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 3,4-dideuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 163626429
• Molecular Formula: C28H23N2O+
• Molecular Weight: 408.54 g/mol
• Exact Mass: 408.21
• IUPAC Name: 3,4-dideuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]c1c([2H])c(-c2c(C)ccc3c2oc2c(-c4ccccc4)c([N+]#[C-])ccc23)[n+](C)c(C)c1C([2H])([2H])[2H]
• InChI: InChI=1S/C28H23N2O/c1-17-12-16-24(30(5)19(17)3)25-18(2)11-13-21-22-14-15-23(29-4)26(28(22)31-27(21)25)20-9-7-6-8-10-20/h6-16H,1-3,5H3/q+1/i1D3,12D,16D
• InChIKey: DXIIZSZTFCKCOF-WSNNHXAISA-N
• XLogP: 7.22
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.54
LogP ≤ 5	7.22
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 3,4-dideuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 3,4-dideuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium (CID 163626429) is 3,4-dideuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium.

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

The canonical SMILES for 3,4-dideuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium is [2H]c1c([2H])c(-c2c(C)ccc3c2oc2c(-c4ccccc4)c([N+]#[C-])ccc23)[n+](C)c(C)c1C([2H])([2H])[2H].

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

The InChIKey is DXIIZSZTFCKCOF-WSNNHXAISA-N. The full InChI is InChI=1S/C28H23N2O/c1-17-12-16-24(30(5)19(17)3)25-18(2)11-13-21-22-14-15-23(29-4)26(28(22)31-27(21)25)20-9-7-6-8-10-20/h6-16H,1-3,5H3/q+1/i1D3,12D,16D.

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

3,4-dideuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 408.54 g/mol, XLogP of 7.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dideuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 163626429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).