9-[3-cyano-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole-1-carbonitrile

C33H21N4O+ — CID 168794174

About 9-[3-cyano-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole-1-carbonitrile

9-[3-cyano-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole-1-carbonitrile (PubChem CID 168794174) has the molecular formula C33H21N4O+ and a molecular weight of 489.56 g/mol. Its IUPAC name is 9-[3-cyano-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole-1-carbonitrile.

Molecular Properties

• Compound Name: 9-[3-cyano-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole-1-carbonitrile
• PubChem CID: 168794174
• Molecular Formula: C33H21N4O+
• Molecular Weight: 489.56 g/mol
• Exact Mass: 489.17
• IUPAC Name: 9-[3-cyano-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole-1-carbonitrile
• SMILES: Cc1ccc2c(oc3c(-n4c5ccccc5c5cccc(C#N)c54)c(C#N)ccc32)c1-c1cccc[n+]1C
• InChI: InChI=1S/C33H21N4O/c1-20-13-15-25-26-16-14-22(19-35)31(33(26)38-32(25)29(20)28-12-5-6-17-36(28)2)37-27-11-4-3-9-23(27)24-10-7-8-21(18-34)30(24)37/h3-17H,1-2H3/q+1
• InChIKey: RGGMQSFLCJVJQM-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 69.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.56
LogP ≤ 5	7.23
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 9-[3-cyano-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole-1-carbonitrile?

The IUPAC name of 9-[3-cyano-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole-1-carbonitrile (CID 168794174) is 9-[3-cyano-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole-1-carbonitrile.

What is the SMILES notation for 9-[3-cyano-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole-1-carbonitrile?

The canonical SMILES for 9-[3-cyano-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole-1-carbonitrile is Cc1ccc2c(oc3c(-n4c5ccccc5c5cccc(C#N)c54)c(C#N)ccc32)c1-c1cccc[n+]1C.

What is the InChIKey of 9-[3-cyano-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole-1-carbonitrile?

The InChIKey is RGGMQSFLCJVJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N4O/c1-20-13-15-25-26-16-14-22(19-35)31(33(26)38-32(25)29(20)28-12-5-6-17-36(28)2)37-27-11-4-3-9-23(27)24-10-7-8-21(18-34)30(24)37/h3-17H,1-2H3/q+1.

What are the key properties of 9-[3-cyano-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole-1-carbonitrile?

9-[3-cyano-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole-1-carbonitrile has a molecular weight of 489.56 g/mol, XLogP of 7.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-cyano-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole-1-carbonitrile is sourced from PubChem (CID 168794174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).