5-[8-(3-cyano-5-methylphenyl)-9-(5-cyano-2-methyl-4-pyridin-4-ylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile

C41H24N6 — CID 138565999

About 5-[8-(3-cyano-5-methylphenyl)-9-(5-cyano-2-methyl-4-pyridin-4-ylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile

5-[8-(3-cyano-5-methylphenyl)-9-(5-cyano-2-methyl-4-pyridin-4-ylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile (PubChem CID 138565999) has the molecular formula C41H24N6 and a molecular weight of 600.69 g/mol. Its IUPAC name is 5-[8-(3-cyano-5-methylphenyl)-9-(5-cyano-2-methyl-4-pyridin-4-ylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[8-(3-cyano-5-methylphenyl)-9-(5-cyano-2-methyl-4-pyridin-4-ylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 138565999
• Molecular Formula: C41H24N6
• Molecular Weight: 600.69 g/mol
• Exact Mass: 600.21
• IUPAC Name: 5-[8-(3-cyano-5-methylphenyl)-9-(5-cyano-2-methyl-4-pyridin-4-ylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
• SMILES: Cc1cc(C#N)cc(-c2cccc3c4cccc(-c5cc(C#N)cc(C#N)c5)c4n(-c4cc(C#N)c(-c5ccncc5)cc4C)c23)c1
• InChI: InChI=1S/C41H24N6/c1-25-13-27(21-42)17-31(14-25)34-5-3-7-36-37-8-4-6-35(32-18-28(22-43)16-29(19-32)23-44)41(37)47(40(34)36)39-20-33(24-45)38(15-26(39)2)30-9-11-46-12-10-30/h3-20H,1-2H3
• InChIKey: BBEQFTYULYHBEN-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 112.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.69
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[8-(3-cyano-5-methylphenyl)-9-(5-cyano-2-methyl-4-pyridin-4-ylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[8-(3-cyano-5-methylphenyl)-9-(5-cyano-2-methyl-4-pyridin-4-ylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile (CID 138565999) is 5-[8-(3-cyano-5-methylphenyl)-9-(5-cyano-2-methyl-4-pyridin-4-ylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[8-(3-cyano-5-methylphenyl)-9-(5-cyano-2-methyl-4-pyridin-4-ylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[8-(3-cyano-5-methylphenyl)-9-(5-cyano-2-methyl-4-pyridin-4-ylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile is Cc1cc(C#N)cc(-c2cccc3c4cccc(-c5cc(C#N)cc(C#N)c5)c4n(-c4cc(C#N)c(-c5ccncc5)cc4C)c23)c1.

What is the InChIKey of 5-[8-(3-cyano-5-methylphenyl)-9-(5-cyano-2-methyl-4-pyridin-4-ylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile?

The InChIKey is BBEQFTYULYHBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N6/c1-25-13-27(21-42)17-31(14-25)34-5-3-7-36-37-8-4-6-35(32-18-28(22-43)16-29(19-32)23-44)41(37)47(40(34)36)39-20-33(24-45)38(15-26(39)2)30-9-11-46-12-10-30/h3-20H,1-2H3.

What are the key properties of 5-[8-(3-cyano-5-methylphenyl)-9-(5-cyano-2-methyl-4-pyridin-4-ylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile?

5-[8-(3-cyano-5-methylphenyl)-9-(5-cyano-2-methyl-4-pyridin-4-ylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile has a molecular weight of 600.69 g/mol, XLogP of 9.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-(3-cyano-5-methylphenyl)-9-(5-cyano-2-methyl-4-pyridin-4-ylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 138565999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).