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

C68H41N9 — CID 126734812

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

5-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-2-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile (PubChem CID 126734812) has the molecular formula C68H41N9 and a molecular weight of 984.14 g/mol. Its IUPAC name is 5-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-2-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-2-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 126734812
• Molecular Formula: C68H41N9
• Molecular Weight: 984.14 g/mol
• Exact Mass: 983.35
• IUPAC Name: 5-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-2-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1ccccc1-c1cc(-c2ccc(-c3cc(C#N)c(-n4c5ccc(N(c6ccccc6)c6ccccc6)cc5c5cc(N(c6ccccc6)c6ccccc6)ccc54)c(C#N)c3)cc2)nc(-c2ccccc2C#N)n1
• InChI: InChI=1S/C68H41N9/c69-42-48-17-13-15-27-59(48)64-41-63(73-68(74-64)60-28-16-14-18-49(60)43-70)47-31-29-46(30-32-47)50-37-51(44-71)67(52(38-50)45-72)77-65-35-33-57(75(53-19-5-1-6-20-53)54-21-7-2-8-22-54)39-61(65)62-40-58(34-36-66(62)77)76(55-23-9-3-10-24-55)56-25-11-4-12-26-56/h1-41H
• InChIKey: WUZHLXBDDKRJNE-UHFFFAOYSA-N
• XLogP: 16.67
• TPSA: 132.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.14
LogP ≤ 5	16.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-2-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile (CID 126734812) is 5-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-2-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 5-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-2-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile is N#Cc1ccccc1-c1cc(-c2ccc(-c3cc(C#N)c(-n4c5ccc(N(c6ccccc6)c6ccccc6)cc5c5cc(N(c6ccccc6)c6ccccc6)ccc54)c(C#N)c3)cc2)nc(-c2ccccc2C#N)n1.

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

The InChIKey is WUZHLXBDDKRJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H41N9/c69-42-48-17-13-15-27-59(48)64-41-63(73-68(74-64)60-28-16-14-18-49(60)43-70)47-31-29-46(30-32-47)50-37-51(44-71)67(52(38-50)45-72)77-65-35-33-57(75(53-19-5-1-6-20-53)54-21-7-2-8-22-54)39-61(65)62-40-58(34-36-66(62)77)76(55-23-9-3-10-24-55)56-25-11-4-12-26-56/h1-41H.

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

5-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-2-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile has a molecular weight of 984.14 g/mol, XLogP of 16.67, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-2-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 126734812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).