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

C36H31N2O+ — CID 164849945

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

3-[4-(3-tert-butylphenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile (PubChem CID 164849945) has the molecular formula C36H31N2O+ and a molecular weight of 507.66 g/mol. Its IUPAC name is 3-[4-(3-tert-butylphenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile.

Molecular Properties

• Compound Name: 3-[4-(3-tert-butylphenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
• PubChem CID: 164849945
• Molecular Formula: C36H31N2O+
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.24
• IUPAC Name: 3-[4-(3-tert-butylphenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
• SMILES: Cc1ccc2c(oc3c(C#N)c(-c4ccc(-c5cccc(C(C)(C)C)c5)cc4)ccc32)c1-c1cccc[n+]1C
• InChI: InChI=1S/C36H31N2O/c1-23-12-17-30-29-19-18-28(25-15-13-24(14-16-25)26-9-8-10-27(21-26)36(2,3)4)31(22-37)34(29)39-35(30)33(23)32-11-6-7-20-38(32)5/h6-21H,1-5H3/q+1
• InChIKey: YHKXLARALFGDNZ-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	8.89
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 3-[4-(3-tert-butylphenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile?

The IUPAC name of 3-[4-(3-tert-butylphenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile (CID 164849945) is 3-[4-(3-tert-butylphenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile.

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

The canonical SMILES for 3-[4-(3-tert-butylphenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile is Cc1ccc2c(oc3c(C#N)c(-c4ccc(-c5cccc(C(C)(C)C)c5)cc4)ccc32)c1-c1cccc[n+]1C.

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

The InChIKey is YHKXLARALFGDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N2O/c1-23-12-17-30-29-19-18-28(25-15-13-24(14-16-25)26-9-8-10-27(21-26)36(2,3)4)31(22-37)34(29)39-35(30)33(23)32-11-6-7-20-38(32)5/h6-21H,1-5H3/q+1.

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

3-[4-(3-tert-butylphenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile has a molecular weight of 507.66 g/mol, XLogP of 8.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-tert-butylphenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile is sourced from PubChem (CID 164849945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).