9-[9-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazole-3,6-dicarbonitrile

C68H37N9 — CID 126734413

About 9-[9-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazole-3,6-dicarbonitrile

9-[9-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazole-3,6-dicarbonitrile (PubChem CID 126734413) has the molecular formula C68H37N9 and a molecular weight of 980.11 g/mol. Its IUPAC name is 9-[9-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazole-3,6-dicarbonitrile.

Molecular Properties

• Compound Name: 9-[9-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazole-3,6-dicarbonitrile
• PubChem CID: 126734413
• Molecular Formula: C68H37N9
• Molecular Weight: 980.11 g/mol
• Exact Mass: 979.32
• IUPAC Name: 9-[9-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazole-3,6-dicarbonitrile
• SMILES: N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(c1)c1cc(-n3c4ccccc4c4ccccc43)ccc1n2-c1ccc(-c2ccc(-c3cc(-c4ccccc4C#N)nc(-c4ccccc4C#N)n3)cc2)cc1
• InChI: InChI=1S/C68H37N9/c69-38-42-17-29-64-56(33-42)57-34-43(39-70)18-30-65(57)77(64)51-28-32-67-59(36-51)58-35-50(76-62-15-7-5-13-54(62)55-14-6-8-16-63(55)76)27-31-66(58)75(67)49-25-23-45(24-26-49)44-19-21-46(22-20-44)60-37-61(52-11-3-1-9-47(52)40-71)74-68(73-60)53-12-4-2-10-48(53)41-72/h1-37H
• InChIKey: AHPYMLLIAABLJJ-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 9-[9-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazole-3,6-dicarbonitrile?

The IUPAC name of 9-[9-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazole-3,6-dicarbonitrile (CID 126734413) is 9-[9-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazole-3,6-dicarbonitrile.

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

The canonical SMILES for 9-[9-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazole-3,6-dicarbonitrile is N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(c1)c1cc(-n3c4ccccc4c4ccccc43)ccc1n2-c1ccc(-c2ccc(-c3cc(-c4ccccc4C#N)nc(-c4ccccc4C#N)n3)cc2)cc1.

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

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

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

9-[9-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazole-3,6-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 9-[9-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 126734413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).