4-(4,4-dideuterio-1-methyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

C30H26N3O+ — CID 166051410

About 4-(4,4-dideuterio-1-methyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

4-(4,4-dideuterio-1-methyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 166051410) has the molecular formula C30H26N3O+ and a molecular weight of 446.57 g/mol. Its IUPAC name is 4-(4,4-dideuterio-1-methyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(4,4-dideuterio-1-methyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
• PubChem CID: 166051410
• Molecular Formula: C30H26N3O+
• Molecular Weight: 446.57 g/mol
• Exact Mass: 446.22
• IUPAC Name: 4-(4,4-dideuterio-1-methyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
• SMILES: [2H]C1([2H])CCN(C)c2cccc(-c3c(C#N)ccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c21
• InChI: InChI=1S/C30H26N3O/c1-19-12-14-23-24-15-13-20(18-31)28(22-8-6-11-25-21(22)9-7-17-32(25)2)30(24)34-29(23)27(19)26-10-4-5-16-33(26)3/h4-6,8,10-16H,7,9,17H2,1-3H3/q+1/i9D2
• InChIKey: SVKIGOVXNYAVNH-KNXIQCGSSA-N
• XLogP: 6.31
• TPSA: 44.05 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.57
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dideuterio-1-methyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

The IUPAC name of 4-(4,4-dideuterio-1-methyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (CID 166051410) is 4-(4,4-dideuterio-1-methyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

What is the SMILES notation for 4-(4,4-dideuterio-1-methyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

The canonical SMILES for 4-(4,4-dideuterio-1-methyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is [2H]C1([2H])CCN(C)c2cccc(-c3c(C#N)ccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c21.

What is the InChIKey of 4-(4,4-dideuterio-1-methyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

The InChIKey is SVKIGOVXNYAVNH-KNXIQCGSSA-N. The full InChI is InChI=1S/C30H26N3O/c1-19-12-14-23-24-15-13-20(18-31)28(22-8-6-11-25-21(22)9-7-17-32(25)2)30(24)34-29(23)27(19)26-10-4-5-16-33(26)3/h4-6,8,10-16H,7,9,17H2,1-3H3/q+1/i9D2.

What are the key properties of 4-(4,4-dideuterio-1-methyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

4-(4,4-dideuterio-1-methyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile has a molecular weight of 446.57 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,4-dideuterio-1-methyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 166051410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).