4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile

C56H32N8 — CID 155656846

About 4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile

4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile (PubChem CID 155656846) has the molecular formula C56H32N8 and a molecular weight of 816.93 g/mol. Its IUPAC name is 4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
• PubChem CID: 155656846
• Molecular Formula: C56H32N8
• Molecular Weight: 816.93 g/mol
• Exact Mass: 816.27
• IUPAC Name: 4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(C#N)cc3C#N)c2-n2c3ccccc3c3cc(-c4cccc(C)c4)ccc32)c(C#N)c1
• InChI: InChI=1S/C56H32N8/c1-35-12-11-17-39(26-35)40-21-25-52-48(29-40)47-18-9-10-19-51(47)64(52)53-49(45-23-20-36(32-57)27-42(45)33-58)30-41(31-50(53)46-24-22-44(60-2)28-43(46)34-59)56-62-54(37-13-5-3-6-14-37)61-55(63-56)38-15-7-4-8-16-38/h3-31H,1H3
• InChIKey: BGWQXYPFOZEYAV-UHFFFAOYSA-N
• XLogP: 13.44
• TPSA: 119.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.93
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile?

The IUPAC name of 4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile (CID 155656846) is 4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(C#N)cc3C#N)c2-n2c3ccccc3c3cc(-c4cccc(C)c4)ccc32)c(C#N)c1.

What is the InChIKey of 4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile?

The InChIKey is BGWQXYPFOZEYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32N8/c1-35-12-11-17-39(26-35)40-21-25-52-48(29-40)47-18-9-10-19-51(47)64(52)53-49(45-23-20-36(32-57)27-42(45)33-58)30-41(31-50(53)46-24-22-44(60-2)28-43(46)34-59)56-62-54(37-13-5-3-6-14-37)61-55(63-56)38-15-7-4-8-16-38/h3-31H,1H3.

What are the key properties of 4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile?

4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 816.93 g/mol, XLogP of 13.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 155656846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).