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

C68H37N9 — CID 126734603

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

5-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile (PubChem CID 126734603) has the molecular formula C68H37N9 and a molecular weight of 980.11 g/mol. Its IUPAC name is 5-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 126734603
• Molecular Formula: C68H37N9
• Molecular Weight: 980.11 g/mol
• Exact Mass: 979.32
• IUPAC Name: 5-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1ccc(-c2cc(-c3ccc(-c4cc(C#N)c(-n5c6ccc(-n7c8ccccc8c8ccccc87)cc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)c(C#N)c4)cc3)nc(-c3ccc(C#N)cc3)n2)cc1
• InChI: InChI=1S/C68H37N9/c69-38-42-17-21-45(22-18-42)59-37-60(74-68(73-59)47-23-19-43(39-70)20-24-47)46-27-25-44(26-28-46)48-33-49(40-71)67(50(34-48)41-72)77-65-31-29-51(75-61-13-5-1-9-53(61)54-10-2-6-14-62(54)75)35-57(65)58-36-52(30-32-66(58)77)76-63-15-7-3-11-55(63)56-12-4-8-16-64(56)76/h1-37H
• InChIKey: MZNWJFRNRVLYNR-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 5-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile (CID 126734603) is 5-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 5-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile is N#Cc1ccc(-c2cc(-c3ccc(-c4cc(C#N)c(-n5c6ccc(-n7c8ccccc8c8ccccc87)cc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)c(C#N)c4)cc3)nc(-c3ccc(C#N)cc3)n2)cc1.

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

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

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

5-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-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 5-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 126734603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).