3-[3-[4,6-bis[2-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile

C74H54N8 — CID 169035944

About 3-[3-[4,6-bis[2-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile

3-[3-[4,6-bis[2-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 169035944) has the molecular formula C74H54N8 and a molecular weight of 1055.30 g/mol. Its IUPAC name is 3-[3-[4,6-bis[2-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-[4,6-bis[2-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 169035944
• Molecular Formula: C74H54N8
• Molecular Weight: 1055.30 g/mol
• Exact Mass: 1054.45
• IUPAC Name: 3-[3-[4,6-bis[2-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc(-c2cccc(C#N)c2)ccc1-c1nc(-c2cccc(-c3cccc(C#N)c3)c2)nc(-c2ccc(-c3cccc(C#N)c3)cc2-n2c3ccccc3c3cc(C(C)(C)C)ccc32)n1
• InChI: InChI=1S/C74H54N8/c1-73(2,3)56-29-33-66-62(41-56)58-23-7-9-25-64(58)81(66)68-39-53(50-19-12-16-47(36-50)44-76)27-31-60(68)71-78-70(55-22-14-21-52(38-55)49-18-11-15-46(35-49)43-75)79-72(80-71)61-32-28-54(51-20-13-17-48(37-51)45-77)40-69(61)82-65-26-10-8-24-59(65)63-42-57(74(4,5)6)30-34-67(63)82/h7-42H,1-6H3
• InChIKey: JCCDXXTUMPCMDH-UHFFFAOYSA-N
• XLogP: 18.28
• TPSA: 119.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.30
LogP ≤ 5	18.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[3-[4,6-bis[2-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 169035944) is 3-[3-[4,6-bis[2-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 3-[3-[4,6-bis[2-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc(-c2cccc(C#N)c2)ccc1-c1nc(-c2cccc(-c3cccc(C#N)c3)c2)nc(-c2ccc(-c3cccc(C#N)c3)cc2-n2c3ccccc3c3cc(C(C)(C)C)ccc32)n1.

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

The InChIKey is JCCDXXTUMPCMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H54N8/c1-73(2,3)56-29-33-66-62(41-56)58-23-7-9-25-64(58)81(66)68-39-53(50-19-12-16-47(36-50)44-76)27-31-60(68)71-78-70(55-22-14-21-52(38-55)49-18-11-15-46(35-49)43-75)79-72(80-71)61-32-28-54(51-20-13-17-48(37-51)45-77)40-69(61)82-65-26-10-8-24-59(65)63-42-57(74(4,5)6)30-34-67(63)82/h7-42H,1-6H3.

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

3-[3-[4,6-bis[2-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 1055.30 g/mol, XLogP of 18.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4,6-bis[2-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 169035944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).