2-[4-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile

C73H42N8 — CID 126734981

About 2-[4-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile

2-[4-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile (PubChem CID 126734981) has the molecular formula C73H42N8 and a molecular weight of 1031.19 g/mol. Its IUPAC name is 2-[4-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
• PubChem CID: 126734981
• Molecular Formula: C73H42N8
• Molecular Weight: 1031.19 g/mol
• Exact Mass: 1030.35
• IUPAC Name: 2-[4-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2cc(-c3ccc(-c4ccc(-c5ccc(-n6c7ccc(-n8c9ccccc9c9ccccc98)cc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)cc5C#N)cc4)cc3)nc(-c3cccc(C#N)c3)n2)c1
• InChI: InChI=1S/C73H42N8/c74-43-46-11-9-13-52(37-46)66-42-65(77-73(78-66)53-14-10-12-47(38-53)44-75)51-29-25-49(26-30-51)48-23-27-50(28-24-48)58-34-31-55(39-54(58)45-76)79-71-35-32-56(80-67-19-5-1-15-59(67)60-16-2-6-20-68(60)80)40-63(71)64-41-57(33-36-72(64)79)81-69-21-7-3-17-61(69)62-18-4-8-22-70(62)81/h1-42H
• InChIKey: JORLQDADDYUXTD-UHFFFAOYSA-N
• XLogP: 17.72
• TPSA: 111.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.19
LogP ≤ 5	17.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile (CID 126734981) is 2-[4-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile.

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

The canonical SMILES for 2-[4-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile is N#Cc1cccc(-c2cc(-c3ccc(-c4ccc(-c5ccc(-n6c7ccc(-n8c9ccccc9c9ccccc98)cc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)cc5C#N)cc4)cc3)nc(-c3cccc(C#N)c3)n2)c1.

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

The InChIKey is JORLQDADDYUXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H42N8/c74-43-46-11-9-13-52(37-46)66-42-65(77-73(78-66)53-14-10-12-47(38-53)44-75)51-29-25-49(26-30-51)48-23-27-50(28-24-48)58-34-31-55(39-54(58)45-76)79-71-35-32-56(80-67-19-5-1-15-59(67)60-16-2-6-20-68(60)80)40-63(71)64-41-57(33-36-72(64)79)81-69-21-7-3-17-61(69)62-18-4-8-22-70(62)81/h1-42H.

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

2-[4-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile has a molecular weight of 1031.19 g/mol, XLogP of 17.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 126734981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).