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

C56H33N9 — CID 137414622

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

5-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 137414622) has the molecular formula C56H33N9 and a molecular weight of 831.94 g/mol. Its IUPAC name is 5-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 137414622
• Molecular Formula: C56H33N9
• Molecular Weight: 831.94 g/mol
• Exact Mass: 831.29
• IUPAC Name: 5-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(-c2ccc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c1
• InChI: InChI=1S/C56H33N9/c57-34-36-29-37(35-58)31-44(30-36)42-25-27-46-45-23-13-14-24-48(45)65(50(46)33-42)49-28-26-43(55-61-51(38-15-5-1-6-16-38)59-52(62-55)39-17-7-2-8-18-39)32-47(49)56-63-53(40-19-9-3-10-20-40)60-54(64-56)41-21-11-4-12-22-41/h1-33H
• InChIKey: XAMPBCVJIBZAIB-UHFFFAOYSA-N
• XLogP: 12.57
• TPSA: 129.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.94
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile (CID 137414622) is 5-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 5-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c1.

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

The InChIKey is XAMPBCVJIBZAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N9/c57-34-36-29-37(35-58)31-44(30-36)42-25-27-46-45-23-13-14-24-48(45)65(50(46)33-42)49-28-26-43(55-61-51(38-15-5-1-6-16-38)59-52(62-55)39-17-7-2-8-18-39)32-47(49)56-63-53(40-19-9-3-10-20-40)60-54(64-56)41-21-11-4-12-22-41/h1-33H.

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

5-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 831.94 g/mol, XLogP of 12.57, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 137414622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).