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

C71H42N8 — CID 155446453

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

3-[3-(3-cyanophenyl)-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile (PubChem CID 155446453) has the molecular formula C71H42N8 and a molecular weight of 1007.17 g/mol. Its IUPAC name is 3-[3-(3-cyanophenyl)-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-(3-cyanophenyl)-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
• PubChem CID: 155446453
• Molecular Formula: C71H42N8
• Molecular Weight: 1007.17 g/mol
• Exact Mass: 1006.35
• IUPAC Name: 3-[3-(3-cyanophenyl)-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1
• InChI: InChI=1S/C71H42N8/c72-43-45-17-15-23-49(37-45)58-39-51(71-75-69(47-19-3-1-4-20-47)74-70(76-71)48-21-5-2-6-22-48)40-59(50-24-16-18-46(38-50)44-73)68(58)79-66-35-33-52(77-62-29-11-7-25-54(62)55-26-8-12-30-63(55)77)41-60(66)61-42-53(34-36-67(61)79)78-64-31-13-9-27-56(64)57-28-10-14-32-65(57)78/h1-42H
• InChIKey: CMWQVAXLOZWYCT-UHFFFAOYSA-N
• XLogP: 17.24
• TPSA: 101.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.17
LogP ≤ 5	17.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[3-(3-cyanophenyl)-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile (CID 155446453) is 3-[3-(3-cyanophenyl)-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile.

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

The canonical SMILES for 3-[3-(3-cyanophenyl)-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile is N#Cc1cccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1.

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

The InChIKey is CMWQVAXLOZWYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H42N8/c72-43-45-17-15-23-49(37-45)58-39-51(71-75-69(47-19-3-1-4-20-47)74-70(76-71)48-21-5-2-6-22-48)40-59(50-24-16-18-46(38-50)44-73)68(58)79-66-35-33-52(77-62-29-11-7-25-54(62)55-26-8-12-30-63(55)77)41-60(66)61-42-53(34-36-67(61)79)78-64-31-13-9-27-56(64)57-28-10-14-32-65(57)78/h1-42H.

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

3-[3-(3-cyanophenyl)-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile has a molecular weight of 1007.17 g/mol, XLogP of 17.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-cyanophenyl)-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 155446453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).