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

C78H46N8 — CID 169035606

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

3-[3-[4,6-bis[4-(3-cyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 169035606) has the molecular formula C78H46N8 and a molecular weight of 1095.28 g/mol. Its IUPAC name is 3-[3-[4,6-bis[4-(3-cyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-[4,6-bis[4-(3-cyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 169035606
• Molecular Formula: C78H46N8
• Molecular Weight: 1095.28 g/mol
• Exact Mass: 1094.38
• IUPAC Name: 3-[3-[4,6-bis[4-(3-cyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2cccc(-c3nc(-c4ccc(-c5cccc(C#N)c5)cc4-n4c5ccccc5c5cc(-c6ccccc6)ccc54)nc(-c4ccc(-c5cccc(C#N)c5)cc4-n4c5ccccc5c5cc(-c6ccccc6)ccc54)n3)c2)c1
• InChI: InChI=1S/C78H46N8/c79-47-50-15-11-22-55(39-50)58-25-14-26-63(42-58)76-82-77(66-35-31-61(56-23-12-16-51(40-56)48-80)45-74(66)85-70-29-9-7-27-64(70)68-43-59(33-37-72(68)85)53-18-3-1-4-19-53)84-78(83-76)67-36-32-62(57-24-13-17-52(41-57)49-81)46-75(67)86-71-30-10-8-28-65(71)69-44-60(34-38-73(69)86)54-20-5-2-6-21-54/h1-46H
• InChIKey: AKWKWJJKWQWAFF-UHFFFAOYSA-N
• XLogP: 19.02
• TPSA: 119.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1095.28
LogP ≤ 5	19.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[3-[4,6-bis[4-(3-cyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 169035606) is 3-[3-[4,6-bis[4-(3-cyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 3-[3-[4,6-bis[4-(3-cyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1cccc(-c2cccc(-c3nc(-c4ccc(-c5cccc(C#N)c5)cc4-n4c5ccccc5c5cc(-c6ccccc6)ccc54)nc(-c4ccc(-c5cccc(C#N)c5)cc4-n4c5ccccc5c5cc(-c6ccccc6)ccc54)n3)c2)c1.

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

The InChIKey is AKWKWJJKWQWAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H46N8/c79-47-50-15-11-22-55(39-50)58-25-14-26-63(42-58)76-82-77(66-35-31-61(56-23-12-16-51(40-56)48-80)45-74(66)85-70-29-9-7-27-64(70)68-43-59(33-37-72(68)85)53-18-3-1-4-19-53)84-78(83-76)67-36-32-62(57-24-13-17-52(41-57)49-81)46-75(67)86-71-30-10-8-28-65(71)69-44-60(34-38-73(69)86)54-20-5-2-6-21-54/h1-46H.

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

3-[3-[4,6-bis[4-(3-cyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 1095.28 g/mol, XLogP of 19.02, 10 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[4-(3-cyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 169035606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).