2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile

C62H33N9 — CID 126734566

About 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile

2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile (PubChem CID 126734566) has the molecular formula C62H33N9 and a molecular weight of 904.01 g/mol. Its IUPAC name is 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 126734566
• Molecular Formula: C62H33N9
• Molecular Weight: 904.01 g/mol
• Exact Mass: 903.29
• IUPAC Name: 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1ccccc1-c1cc(-c2c(C#N)cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2C#N)nc(-c2ccccc2C#N)n1
• InChI: InChI=1S/C62H33N9/c63-34-38-13-1-3-15-45(38)53-33-54(68-62(67-53)46-16-4-2-14-39(46)35-64)61-40(36-65)29-44(30-41(61)37-66)71-59-27-25-42(69-55-21-9-5-17-47(55)48-18-6-10-22-56(48)69)31-51(59)52-32-43(26-28-60(52)71)70-57-23-11-7-19-49(57)50-20-8-12-24-58(50)70/h1-33H
• InChIKey: KVMIPQHUENAIKA-UHFFFAOYSA-N
• XLogP: 14.26
• TPSA: 135.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.01
LogP ≤ 5	14.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile (CID 126734566) is 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile is N#Cc1ccccc1-c1cc(-c2c(C#N)cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2C#N)nc(-c2ccccc2C#N)n1.

What is the InChIKey of 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?

The InChIKey is KVMIPQHUENAIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H33N9/c63-34-38-13-1-3-15-45(38)53-33-54(68-62(67-53)46-16-4-2-14-39(46)35-64)61-40(36-65)29-44(30-41(61)37-66)71-59-27-25-42(69-55-21-9-5-17-47(55)48-18-6-10-22-56(48)69)31-51(59)52-32-43(26-28-60(52)71)70-57-23-11-7-19-49(57)50-20-8-12-24-58(50)70/h1-33H.

What are the key properties of 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?

2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile has a molecular weight of 904.01 g/mol, XLogP of 14.26, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 126734566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).