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

C33H25N2O+ — CID 164849317

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

7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 164849317) has the molecular formula C33H25N2O+ and a molecular weight of 465.58 g/mol. Its IUPAC name is 7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
• PubChem CID: 164849317
• Molecular Formula: C33H25N2O+
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.20
• IUPAC Name: 7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
• SMILES: Cc1ccc(-c2cccc(-c3c(C#N)ccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c2)cc1
• InChI: InChI=1S/C33H25N2O/c1-21-10-13-23(14-11-21)24-7-6-8-25(19-24)31-26(20-34)15-17-28-27-16-12-22(2)30(32(27)36-33(28)31)29-9-4-5-18-35(29)3/h4-19H,1-3H3/q+1
• InChIKey: DLQAALBGDCLTQG-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

The IUPAC name of 7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (CID 164849317) is 7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

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

The canonical SMILES for 7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is Cc1ccc(-c2cccc(-c3c(C#N)ccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c2)cc1.

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

The InChIKey is DLQAALBGDCLTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N2O/c1-21-10-13-23(14-11-21)24-7-6-8-25(19-24)31-26(20-34)15-17-28-27-16-12-22(2)30(32(27)36-33(28)31)29-9-4-5-18-35(29)3/h4-19H,1-3H3/q+1.

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

7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile has a molecular weight of 465.58 g/mol, XLogP of 7.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 164849317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).