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

C33H22N3S+ — CID 166043397

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

4-[3-(4-cyanophenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile (PubChem CID 166043397) has the molecular formula C33H22N3S+ and a molecular weight of 492.63 g/mol. Its IUPAC name is 4-[3-(4-cyanophenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-(4-cyanophenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
• PubChem CID: 166043397
• Molecular Formula: C33H22N3S+
• Molecular Weight: 492.63 g/mol
• Exact Mass: 492.15
• IUPAC Name: 4-[3-(4-cyanophenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
• SMILES: Cc1ccc2c(sc3c(-c4cccc(-c5ccc(C#N)cc5)c4)c(C#N)ccc32)c1-c1cccc[n+]1C
• InChI: InChI=1S/C33H22N3S/c1-21-9-15-27-28-16-14-26(20-35)31(33(28)37-32(27)30(21)29-8-3-4-17-36(29)2)25-7-5-6-24(18-25)23-12-10-22(19-34)11-13-23/h3-18H,1-2H3/q+1
• InChIKey: WXANGHWVUOORBN-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 51.46 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.63
LogP ≤ 5	7.93
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 4-[3-(4-cyanophenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile?

The IUPAC name of 4-[3-(4-cyanophenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile (CID 166043397) is 4-[3-(4-cyanophenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile.

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

The canonical SMILES for 4-[3-(4-cyanophenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile is Cc1ccc2c(sc3c(-c4cccc(-c5ccc(C#N)cc5)c4)c(C#N)ccc32)c1-c1cccc[n+]1C.

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

The InChIKey is WXANGHWVUOORBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N3S/c1-21-9-15-27-28-16-14-26(20-35)31(33(28)37-32(27)30(21)29-8-3-4-17-36(29)2)25-7-5-6-24(18-25)23-12-10-22(19-34)11-13-23/h3-18H,1-2H3/q+1.

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

4-[3-(4-cyanophenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile has a molecular weight of 492.63 g/mol, XLogP of 7.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-cyanophenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile is sourced from PubChem (CID 166043397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).