4-[3-(4-cyanophenyl)-2,5-dicyclohexyl-4,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile

C80H60N6 — CID 148640902

About 4-[3-(4-cyanophenyl)-2,5-dicyclohexyl-4,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile

4-[3-(4-cyanophenyl)-2,5-dicyclohexyl-4,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile (PubChem CID 148640902) has the molecular formula C80H60N6 and a molecular weight of 1105.40 g/mol. Its IUPAC name is 4-[3-(4-cyanophenyl)-2,5-dicyclohexyl-4,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(4-cyanophenyl)-2,5-dicyclohexyl-4,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile
• PubChem CID: 148640902
• Molecular Formula: C80H60N6
• Molecular Weight: 1105.40 g/mol
• Exact Mass: 1104.49
• IUPAC Name: 4-[3-(4-cyanophenyl)-2,5-dicyclohexyl-4,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2c(C3CCCCC3)c(-c3ccc(C#N)cc3)c(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)c(C3CCCCC3)c2-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)cc1
• InChI: InChI=1S/C80H60N6/c81-49-51-37-41-55(42-38-51)72-71(53-21-5-1-6-22-53)73(56-43-39-52(50-82)40-44-56)80(86-66-34-18-14-30-60(66)62-46-48-70-76(78(62)86)64-32-16-20-36-68(64)84(70)58-27-11-4-12-28-58)74(54-23-7-2-8-24-54)79(72)85-65-33-17-13-29-59(65)61-45-47-69-75(77(61)85)63-31-15-19-35-67(63)83(69)57-25-9-3-10-26-57/h3-4,9-20,25-48,53-54H,1-2,5-8,21-24H2
• InChIKey: NJZPVWDDUOEOGI-UHFFFAOYSA-N
• XLogP: 21.25
• TPSA: 67.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1105.40
LogP ≤ 5	21.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyanophenyl)-2,5-dicyclohexyl-4,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile?

The IUPAC name of 4-[3-(4-cyanophenyl)-2,5-dicyclohexyl-4,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile (CID 148640902) is 4-[3-(4-cyanophenyl)-2,5-dicyclohexyl-4,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile.

What is the SMILES notation for 4-[3-(4-cyanophenyl)-2,5-dicyclohexyl-4,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile?

The canonical SMILES for 4-[3-(4-cyanophenyl)-2,5-dicyclohexyl-4,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile is N#Cc1ccc(-c2c(C3CCCCC3)c(-c3ccc(C#N)cc3)c(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)c(C3CCCCC3)c2-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)cc1.

What is the InChIKey of 4-[3-(4-cyanophenyl)-2,5-dicyclohexyl-4,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile?

The InChIKey is NJZPVWDDUOEOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H60N6/c81-49-51-37-41-55(42-38-51)72-71(53-21-5-1-6-22-53)73(56-43-39-52(50-82)40-44-56)80(86-66-34-18-14-30-60(66)62-46-48-70-76(78(62)86)64-32-16-20-36-68(64)84(70)58-27-11-4-12-28-58)74(54-23-7-2-8-24-54)79(72)85-65-33-17-13-29-59(65)61-45-47-69-75(77(61)85)63-31-15-19-35-67(63)83(69)57-25-9-3-10-26-57/h3-4,9-20,25-48,53-54H,1-2,5-8,21-24H2.

What are the key properties of 4-[3-(4-cyanophenyl)-2,5-dicyclohexyl-4,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile?

4-[3-(4-cyanophenyl)-2,5-dicyclohexyl-4,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile has a molecular weight of 1105.40 g/mol, XLogP of 21.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-cyanophenyl)-2,5-dicyclohexyl-4,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile is sourced from PubChem (CID 148640902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).