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

C68H40N8 — CID 126734604

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

9-[6-carbazol-9-yl-9-[4-[4-[2-(3-cyanophenyl)-6-(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile (PubChem CID 126734604) has the molecular formula C68H40N8 and a molecular weight of 969.12 g/mol. Its IUPAC name is 9-[6-carbazol-9-yl-9-[4-[4-[2-(3-cyanophenyl)-6-(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile.

Molecular Properties

• Compound Name: 9-[6-carbazol-9-yl-9-[4-[4-[2-(3-cyanophenyl)-6-(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile
• PubChem CID: 126734604
• Molecular Formula: C68H40N8
• Molecular Weight: 969.12 g/mol
• Exact Mass: 968.34
• IUPAC Name: 9-[6-carbazol-9-yl-9-[4-[4-[2-(3-cyanophenyl)-6-(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile
• SMILES: Cc1cccc(-c2cc(-c3ccc(-c4ccc(-n5c6ccc(-n7c8ccccc8c8ccccc87)cc6c6cc(-n7c8ccc(C#N)cc8c8cc(C#N)ccc87)ccc65)cc4)cc3)nc(-c3cccc(C#N)c3)n2)c1
• InChI: InChI=1S/C68H40N8/c1-42-8-6-10-49(32-42)61-38-60(72-68(73-61)50-11-7-9-43(33-50)39-69)48-20-18-46(19-21-48)47-22-24-51(25-23-47)74-66-30-26-52(75-62-14-4-2-12-54(62)55-13-3-5-15-63(55)75)36-58(66)59-37-53(27-31-67(59)74)76-64-28-16-44(40-70)34-56(64)57-35-45(41-71)17-29-65(57)76/h2-38H,1H3
• InChIKey: WQZCSYVFHJOEFQ-UHFFFAOYSA-N
• XLogP: 16.36
• TPSA: 111.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.12
LogP ≤ 5	16.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[6-carbazol-9-yl-9-[4-[4-[2-(3-cyanophenyl)-6-(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile?

The IUPAC name of 9-[6-carbazol-9-yl-9-[4-[4-[2-(3-cyanophenyl)-6-(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile (CID 126734604) is 9-[6-carbazol-9-yl-9-[4-[4-[2-(3-cyanophenyl)-6-(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile.

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

The canonical SMILES for 9-[6-carbazol-9-yl-9-[4-[4-[2-(3-cyanophenyl)-6-(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile is Cc1cccc(-c2cc(-c3ccc(-c4ccc(-n5c6ccc(-n7c8ccccc8c8ccccc87)cc6c6cc(-n7c8ccc(C#N)cc8c8cc(C#N)ccc87)ccc65)cc4)cc3)nc(-c3cccc(C#N)c3)n2)c1.

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

The InChIKey is WQZCSYVFHJOEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H40N8/c1-42-8-6-10-49(32-42)61-38-60(72-68(73-61)50-11-7-9-43(33-50)39-69)48-20-18-46(19-21-48)47-22-24-51(25-23-47)74-66-30-26-52(75-62-14-4-2-12-54(62)55-13-3-5-15-63(55)75)36-58(66)59-37-53(27-31-67(59)74)76-64-28-16-44(40-70)34-56(64)57-35-45(41-71)17-29-65(57)76/h2-38H,1H3.

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

9-[6-carbazol-9-yl-9-[4-[4-[2-(3-cyanophenyl)-6-(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile has a molecular weight of 969.12 g/mol, XLogP of 16.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[6-carbazol-9-yl-9-[4-[4-[2-(3-cyanophenyl)-6-(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 126734604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).