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

C68H37N9 — CID 126734991

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

2-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile (PubChem CID 126734991) has the molecular formula C68H37N9 and a molecular weight of 980.11 g/mol. Its IUPAC name is 2-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
• PubChem CID: 126734991
• Molecular Formula: C68H37N9
• Molecular Weight: 980.11 g/mol
• Exact Mass: 979.32
• IUPAC Name: 2-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
• SMILES: N#Cc1cccc(-c2cc(-c3ccc(-c4cc(C#N)c(-n5c6ccc(-n7c8ccccc8c8ccccc87)cc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4C#N)cc3)nc(-c3cccc(C#N)c3)n2)c1
• InChI: InChI=1S/C68H37N9/c69-38-42-11-9-13-46(31-42)60-37-59(73-68(74-60)47-14-10-12-43(32-47)39-70)45-25-23-44(24-26-45)56-33-49(41-72)67(34-48(56)40-71)77-65-29-27-50(75-61-19-5-1-15-52(61)53-16-2-6-20-62(53)75)35-57(65)58-36-51(28-30-66(58)77)76-63-21-7-3-17-54(63)55-18-4-8-22-64(55)76/h1-37H
• InChIKey: SUOMFKJWHAVJFP-UHFFFAOYSA-N
• XLogP: 15.92
• TPSA: 135.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.11
LogP ≤ 5	15.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile (CID 126734991) is 2-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile.

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

The canonical SMILES for 2-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile is N#Cc1cccc(-c2cc(-c3ccc(-c4cc(C#N)c(-n5c6ccc(-n7c8ccccc8c8ccccc87)cc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4C#N)cc3)nc(-c3cccc(C#N)c3)n2)c1.

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

The InChIKey is SUOMFKJWHAVJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H37N9/c69-38-42-11-9-13-46(31-42)60-37-59(73-68(74-60)47-14-10-12-43(32-47)39-70)45-25-23-44(24-26-45)56-33-49(41-72)67(34-48(56)40-71)77-65-29-27-50(75-61-19-5-1-15-52(61)53-16-2-6-20-62(53)75)35-57(65)58-36-51(28-30-66(58)77)76-63-21-7-3-17-54(63)55-18-4-8-22-64(55)76/h1-37H.

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

2-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile has a molecular weight of 980.11 g/mol, XLogP of 15.92, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile is sourced from PubChem (CID 126734991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).