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

C37H33N2O+ — CID 164849427

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

7-methyl-4-[2-methyl-4-(3-methylphenyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 164849427) has the molecular formula C37H33N2O+ and a molecular weight of 521.68 g/mol. Its IUPAC name is 7-methyl-4-[2-methyl-4-(3-methylphenyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 7-methyl-4-[2-methyl-4-(3-methylphenyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
• PubChem CID: 164849427
• Molecular Formula: C37H33N2O+
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.26
• IUPAC Name: 7-methyl-4-[2-methyl-4-(3-methylphenyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
• SMILES: Cc1cccc(-c2ccc(-c3c(C#N)ccc4c3oc3c(-c5cc(C(C)C)cc[n+]5C)c(C)ccc34)c(C)c2)c1
• InChI: InChI=1S/C37H33N2O/c1-22(2)26-16-17-39(6)33(20-26)34-24(4)10-13-31-32-15-12-29(21-38)35(37(32)40-36(31)34)30-14-11-28(19-25(30)5)27-9-7-8-23(3)18-27/h7-20,22H,1-6H3/q+1
• InChIKey: CNYDKBJYVZFIEM-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	9.33
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-[2-methyl-4-(3-methylphenyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

The IUPAC name of 7-methyl-4-[2-methyl-4-(3-methylphenyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (CID 164849427) is 7-methyl-4-[2-methyl-4-(3-methylphenyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

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

The canonical SMILES for 7-methyl-4-[2-methyl-4-(3-methylphenyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is Cc1cccc(-c2ccc(-c3c(C#N)ccc4c3oc3c(-c5cc(C(C)C)cc[n+]5C)c(C)ccc34)c(C)c2)c1.

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

The InChIKey is CNYDKBJYVZFIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N2O/c1-22(2)26-16-17-39(6)33(20-26)34-24(4)10-13-31-32-15-12-29(21-38)35(37(32)40-36(31)34)30-14-11-28(19-25(30)5)27-9-7-8-23(3)18-27/h7-20,22H,1-6H3/q+1.

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

7-methyl-4-[2-methyl-4-(3-methylphenyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile has a molecular weight of 521.68 g/mol, XLogP of 9.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-4-[2-methyl-4-(3-methylphenyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 164849427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).