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

C73H42N8 — CID 126730086

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

2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzonitrile (PubChem CID 126730086) has the molecular formula C73H42N8 and a molecular weight of 1031.19 g/mol. Its IUPAC name is 2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzonitrile
• PubChem CID: 126730086
• Molecular Formula: C73H42N8
• Molecular Weight: 1031.19 g/mol
• Exact Mass: 1030.35
• IUPAC Name: 2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc(-n6c7ccc(-n8c9ccccc9c9ccccc98)cc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)cc5)cc4C#N)cc3)nc(-c3ccc(C#N)cc3)n2)cc1
• InChI: InChI=1S/C73H42N8/c74-43-46-17-21-50(22-18-46)65-42-66(78-73(77-65)52-23-19-47(44-75)20-24-52)51-27-25-49(26-28-51)58-36-31-53(39-54(58)45-76)48-29-32-55(33-30-48)79-71-37-34-56(80-67-13-5-1-9-59(67)60-10-2-6-14-68(60)80)40-63(71)64-41-57(35-38-72(64)79)81-69-15-7-3-11-61(69)62-12-4-8-16-70(62)81/h1-42H
• InChIKey: JRWBHUVSXGXCMV-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-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzonitrile?

The IUPAC name of 2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzonitrile (CID 126730086) is 2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzonitrile.

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

The canonical SMILES for 2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc(-n6c7ccc(-n8c9ccccc9c9ccccc98)cc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)cc5)cc4C#N)cc3)nc(-c3ccc(C#N)cc3)n2)cc1.

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

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

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

2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]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-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 126730086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).