7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(6-phenyl-3-pyridinyl)dibenzofuran-3-carbonitrile

C31H22N3O+ — CID 164849254

About 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(6-phenyl-3-pyridinyl)dibenzofuran-3-carbonitrile

7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(6-phenyl-3-pyridinyl)dibenzofuran-3-carbonitrile (PubChem CID 164849254) has the molecular formula C31H22N3O+ and a molecular weight of 452.54 g/mol. Its IUPAC name is 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(6-phenyl-3-pyridinyl)dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(6-phenyl-3-pyridinyl)dibenzofuran-3-carbonitrile
• PubChem CID: 164849254
• Molecular Formula: C31H22N3O+
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.18
• IUPAC Name: 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(6-phenyl-3-pyridinyl)dibenzofuran-3-carbonitrile
• SMILES: Cc1ccc2c(oc3c(-c4ccc(-c5ccccc5)nc4)c(C#N)ccc32)c1-c1cccc[n+]1C
• InChI: InChI=1S/C31H22N3O/c1-20-11-14-24-25-15-12-22(18-32)29(23-13-16-26(33-19-23)21-8-4-3-5-9-21)31(25)35-30(24)28(20)27-10-6-7-17-34(27)2/h3-17,19H,1-2H3/q+1
• InChIKey: GRNKAGNGQLZZOP-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 53.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	6.99
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 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(6-phenyl-3-pyridinyl)dibenzofuran-3-carbonitrile?

The IUPAC name of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(6-phenyl-3-pyridinyl)dibenzofuran-3-carbonitrile (CID 164849254) is 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(6-phenyl-3-pyridinyl)dibenzofuran-3-carbonitrile.

What is the SMILES notation for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(6-phenyl-3-pyridinyl)dibenzofuran-3-carbonitrile?

The canonical SMILES for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(6-phenyl-3-pyridinyl)dibenzofuran-3-carbonitrile is Cc1ccc2c(oc3c(-c4ccc(-c5ccccc5)nc4)c(C#N)ccc32)c1-c1cccc[n+]1C.

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

The InChIKey is GRNKAGNGQLZZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N3O/c1-20-11-14-24-25-15-12-22(18-32)29(23-13-16-26(33-19-23)21-8-4-3-5-9-21)31(25)35-30(24)28(20)27-10-6-7-17-34(27)2/h3-17,19H,1-2H3/q+1.

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

7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(6-phenyl-3-pyridinyl)dibenzofuran-3-carbonitrile has a molecular weight of 452.54 g/mol, XLogP of 6.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(6-phenyl-3-pyridinyl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 164849254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).