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

C35H28N3O+ — CID 166051396

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

4-(4,4-dideuterio-1-phenyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 166051396) has the molecular formula C35H28N3O+ and a molecular weight of 508.64 g/mol. Its IUPAC name is 4-(4,4-dideuterio-1-phenyl-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-phenyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
• PubChem CID: 166051396
• Molecular Formula: C35H28N3O+
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.24
• IUPAC Name: 4-(4,4-dideuterio-1-phenyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
• SMILES: [2H]C1([2H])CCN(c2ccccc2)c2cccc(-c3c(C#N)ccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c21
• InChI: InChI=1S/C35H28N3O/c1-23-16-18-28-29-19-17-24(22-36)33(35(29)39-34(28)32(23)31-14-6-7-20-37(31)2)27-12-8-15-30-26(27)13-9-21-38(30)25-10-4-3-5-11-25/h3-8,10-12,14-20H,9,13,21H2,1-2H3/q+1/i13D2
• InChIKey: ZDAXWSRGMMVGHD-KLTYLHELSA-N
• XLogP: 8.01
• TPSA: 44.05 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	8.01
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-phenyl-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-phenyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (CID 166051396) is 4-(4,4-dideuterio-1-phenyl-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-phenyl-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-phenyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is [2H]C1([2H])CCN(c2ccccc2)c2cccc(-c3c(C#N)ccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c21.

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

The InChIKey is ZDAXWSRGMMVGHD-KLTYLHELSA-N. The full InChI is InChI=1S/C35H28N3O/c1-23-16-18-28-29-19-17-24(22-36)33(35(29)39-34(28)32(23)31-14-6-7-20-37(31)2)27-12-8-15-30-26(27)13-9-21-38(30)25-10-4-3-5-11-25/h3-8,10-12,14-20H,9,13,21H2,1-2H3/q+1/i13D2.

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

4-(4,4-dideuterio-1-phenyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile has a molecular weight of 508.64 g/mol, XLogP of 8.01, 3 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-phenyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 166051396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).