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

C66H44N6 — CID 154603174

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

4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 154603174) has the molecular formula C66H44N6 and a molecular weight of 921.12 g/mol. Its IUPAC name is 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
• PubChem CID: 154603174
• Molecular Formula: C66H44N6
• Molecular Weight: 921.12 g/mol
• Exact Mass: 920.36
• IUPAC Name: 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
• SMILES: Cc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(C#N)cc1-n1c2ccccc2c2cc(-c3ccccc3C)ccc21
• InChI: InChI=1S/C66H44N6/c1-42-17-9-11-23-50(42)47-30-34-60-55(38-47)52-25-13-15-27-58(52)71(60)61-36-32-49(66-69-64(45-19-5-3-6-20-45)68-65(70-66)46-21-7-4-8-22-46)40-57(61)54-33-29-44(41-67)37-63(54)72-59-28-16-14-26-53(59)56-39-48(31-35-62(56)72)51-24-12-10-18-43(51)2/h3-40H,1-2H3
• InChIKey: NNYWHMBHSMEWSV-UHFFFAOYSA-N
• XLogP: 16.56
• TPSA: 72.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.12
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile (CID 154603174) is 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile.

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

The canonical SMILES for 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile is Cc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(C#N)cc1-n1c2ccccc2c2cc(-c3ccccc3C)ccc21.

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

The InChIKey is NNYWHMBHSMEWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N6/c1-42-17-9-11-23-50(42)47-30-34-60-55(38-47)52-25-13-15-27-58(52)71(60)61-36-32-49(66-69-64(45-19-5-3-6-20-45)68-65(70-66)46-21-7-4-8-22-46)40-57(61)54-33-29-44(41-67)37-63(54)72-59-28-16-14-26-53(59)56-39-48(31-35-62(56)72)51-24-12-10-18-43(51)2/h3-40H,1-2H3.

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

4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile has a molecular weight of 921.12 g/mol, XLogP of 16.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 154603174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).