2-[3-(2-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile

C48H27N7 — CID 155656790

About 2-[3-(2-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile

2-[3-(2-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile (PubChem CID 155656790) has the molecular formula C48H27N7 and a molecular weight of 701.79 g/mol. Its IUPAC name is 2-[3-(2-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-(2-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
• PubChem CID: 155656790
• Molecular Formula: C48H27N7
• Molecular Weight: 701.79 g/mol
• Exact Mass: 701.23
• IUPAC Name: 2-[3-(2-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccccc2C#N)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccccc1C#N
• InChI: InChI=1S/C48H27N7/c1-51-36-24-25-44-40(28-36)39-22-12-13-23-43(39)55(44)45-41(37-20-10-8-18-33(37)29-49)26-35(27-42(45)38-21-11-9-19-34(38)30-50)48-53-46(31-14-4-2-5-15-31)52-47(54-48)32-16-6-3-7-17-32/h2-28H
• InChIKey: LWUNXCXEXKXWNY-UHFFFAOYSA-N
• XLogP: 11.60
• TPSA: 95.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.79
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile?

The IUPAC name of 2-[3-(2-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile (CID 155656790) is 2-[3-(2-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile.

What is the SMILES notation for 2-[3-(2-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile?

The canonical SMILES for 2-[3-(2-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccccc2C#N)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccccc1C#N.

What is the InChIKey of 2-[3-(2-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile?

The InChIKey is LWUNXCXEXKXWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N7/c1-51-36-24-25-44-40(28-36)39-22-12-13-23-43(39)55(44)45-41(37-20-10-8-18-33(37)29-49)26-35(27-42(45)38-21-11-9-19-34(38)30-50)48-53-46(31-14-4-2-5-15-31)52-47(54-48)32-16-6-3-7-17-32/h2-28H.

What are the key properties of 2-[3-(2-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile?

2-[3-(2-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile has a molecular weight of 701.79 g/mol, XLogP of 11.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 155656790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).