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

C30H26N3O+ — CID 166052159

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

4-(4,4-dideuterio-1-methyl-2,3-dihydroquinolin-7-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 166052159) 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-7-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-7-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
• PubChem CID: 166052159
• Molecular Formula: C30H26N3O+
• Molecular Weight: 446.57 g/mol
• Exact Mass: 446.22
• IUPAC Name: 4-(4,4-dideuterio-1-methyl-2,3-dihydroquinolin-7-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
• SMILES: [2H]C1([2H])CCN(C)c2cc(-c3c(C#N)ccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)ccc21
• InChI: InChI=1S/C30H26N3O/c1-19-9-13-23-24-14-12-22(18-31)28(21-11-10-20-7-6-16-33(3)26(20)17-21)30(24)34-29(23)27(19)25-8-4-5-15-32(25)2/h4-5,8-15,17H,6-7,16H2,1-3H3/q+1/i7D2
• InChIKey: FTBVOTMTTCELQS-RJSZUWSASA-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-7-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-7-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (CID 166052159) is 4-(4,4-dideuterio-1-methyl-2,3-dihydroquinolin-7-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-7-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-7-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is [2H]C1([2H])CCN(C)c2cc(-c3c(C#N)ccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)ccc21.

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

The InChIKey is FTBVOTMTTCELQS-RJSZUWSASA-N. The full InChI is InChI=1S/C30H26N3O/c1-19-9-13-23-24-14-12-22(18-31)28(21-11-10-20-7-6-16-33(3)26(20)17-21)30(24)34-29(23)27(19)25-8-4-5-15-32(25)2/h4-5,8-15,17H,6-7,16H2,1-3H3/q+1/i7D2.

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

4-(4,4-dideuterio-1-methyl-2,3-dihydroquinolin-7-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-7-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 166052159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).