4-(4-cyano-3-phenoxyphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

C33H22N3O2+ — CID 166043379

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

4-(4-cyano-3-phenoxyphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 166043379) has the molecular formula C33H22N3O2+ and a molecular weight of 492.56 g/mol. Its IUPAC name is 4-(4-cyano-3-phenoxyphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(4-cyano-3-phenoxyphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
• PubChem CID: 166043379
• Molecular Formula: C33H22N3O2+
• Molecular Weight: 492.56 g/mol
• Exact Mass: 492.17
• IUPAC Name: 4-(4-cyano-3-phenoxyphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
• SMILES: Cc1ccc2c(oc3c(-c4ccc(C#N)c(Oc5ccccc5)c4)c(C#N)ccc32)c1-c1cccc[n+]1C
• InChI: InChI=1S/C33H22N3O2/c1-21-11-15-26-27-16-14-24(20-35)31(33(27)38-32(26)30(21)28-10-6-7-17-36(28)2)22-12-13-23(19-34)29(18-22)37-25-8-4-3-5-9-25/h3-18H,1-2H3/q+1
• InChIKey: RJZFBZGVQGSXAA-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 73.83 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-3-phenoxyphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

The IUPAC name of 4-(4-cyano-3-phenoxyphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (CID 166043379) is 4-(4-cyano-3-phenoxyphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

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

The canonical SMILES for 4-(4-cyano-3-phenoxyphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is Cc1ccc2c(oc3c(-c4ccc(C#N)c(Oc5ccccc5)c4)c(C#N)ccc32)c1-c1cccc[n+]1C.

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

The InChIKey is RJZFBZGVQGSXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N3O2/c1-21-11-15-26-27-16-14-24(20-35)31(33(27)38-32(26)30(21)28-10-6-7-17-36(28)2)22-12-13-23(19-34)29(18-22)37-25-8-4-3-5-9-25/h3-18H,1-2H3/q+1.

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

4-(4-cyano-3-phenoxyphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile has a molecular weight of 492.56 g/mol, XLogP of 7.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyano-3-phenoxyphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 166043379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).