3-[7-(3-cyanophenyl)-9-[1-hydroxy-3-oxo-2-(2,4,6-triphenylphenyl)-1H-isoindol-4-yl]carbazol-2-yl]benzonitrile

C58H36N4O2 — CID 166989456

About 3-[7-(3-cyanophenyl)-9-[1-hydroxy-3-oxo-2-(2,4,6-triphenylphenyl)-1H-isoindol-4-yl]carbazol-2-yl]benzonitrile

3-[7-(3-cyanophenyl)-9-[1-hydroxy-3-oxo-2-(2,4,6-triphenylphenyl)-1H-isoindol-4-yl]carbazol-2-yl]benzonitrile (PubChem CID 166989456) has the molecular formula C58H36N4O2 and a molecular weight of 820.95 g/mol. Its IUPAC name is 3-[7-(3-cyanophenyl)-9-[1-hydroxy-3-oxo-2-(2,4,6-triphenylphenyl)-1H-isoindol-4-yl]carbazol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[7-(3-cyanophenyl)-9-[1-hydroxy-3-oxo-2-(2,4,6-triphenylphenyl)-1H-isoindol-4-yl]carbazol-2-yl]benzonitrile
• PubChem CID: 166989456
• Molecular Formula: C58H36N4O2
• Molecular Weight: 820.95 g/mol
• Exact Mass: 820.28
• IUPAC Name: 3-[7-(3-cyanophenyl)-9-[1-hydroxy-3-oxo-2-(2,4,6-triphenylphenyl)-1H-isoindol-4-yl]carbazol-2-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc3c4ccc(-c5cccc(C#N)c5)cc4n(-c4cccc5c4C(=O)N(c4c(-c6ccccc6)cc(-c6ccccc6)cc4-c4ccccc4)C5O)c3c2)c1
• InChI: InChI=1S/C58H36N4O2/c59-35-37-13-10-21-42(29-37)44-25-27-47-48-28-26-45(43-22-11-14-38(30-43)36-60)34-54(48)61(53(47)33-44)52-24-12-23-49-55(52)58(64)62(57(49)63)56-50(40-17-6-2-7-18-40)31-46(39-15-4-1-5-16-39)32-51(56)41-19-8-3-9-20-41/h1-34,57,63H
• InChIKey: IQILUNVNJNISOI-UHFFFAOYSA-N
• XLogP: 13.51
• TPSA: 93.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.95
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[7-(3-cyanophenyl)-9-[1-hydroxy-3-oxo-2-(2,4,6-triphenylphenyl)-1H-isoindol-4-yl]carbazol-2-yl]benzonitrile?

The IUPAC name of 3-[7-(3-cyanophenyl)-9-[1-hydroxy-3-oxo-2-(2,4,6-triphenylphenyl)-1H-isoindol-4-yl]carbazol-2-yl]benzonitrile (CID 166989456) is 3-[7-(3-cyanophenyl)-9-[1-hydroxy-3-oxo-2-(2,4,6-triphenylphenyl)-1H-isoindol-4-yl]carbazol-2-yl]benzonitrile.

What is the SMILES notation for 3-[7-(3-cyanophenyl)-9-[1-hydroxy-3-oxo-2-(2,4,6-triphenylphenyl)-1H-isoindol-4-yl]carbazol-2-yl]benzonitrile?

The canonical SMILES for 3-[7-(3-cyanophenyl)-9-[1-hydroxy-3-oxo-2-(2,4,6-triphenylphenyl)-1H-isoindol-4-yl]carbazol-2-yl]benzonitrile is N#Cc1cccc(-c2ccc3c4ccc(-c5cccc(C#N)c5)cc4n(-c4cccc5c4C(=O)N(c4c(-c6ccccc6)cc(-c6ccccc6)cc4-c4ccccc4)C5O)c3c2)c1.

What is the InChIKey of 3-[7-(3-cyanophenyl)-9-[1-hydroxy-3-oxo-2-(2,4,6-triphenylphenyl)-1H-isoindol-4-yl]carbazol-2-yl]benzonitrile?

The InChIKey is IQILUNVNJNISOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4O2/c59-35-37-13-10-21-42(29-37)44-25-27-47-48-28-26-45(43-22-11-14-38(30-43)36-60)34-54(48)61(53(47)33-44)52-24-12-23-49-55(52)58(64)62(57(49)63)56-50(40-17-6-2-7-18-40)31-46(39-15-4-1-5-16-39)32-51(56)41-19-8-3-9-20-41/h1-34,57,63H.

What are the key properties of 3-[7-(3-cyanophenyl)-9-[1-hydroxy-3-oxo-2-(2,4,6-triphenylphenyl)-1H-isoindol-4-yl]carbazol-2-yl]benzonitrile?

3-[7-(3-cyanophenyl)-9-[1-hydroxy-3-oxo-2-(2,4,6-triphenylphenyl)-1H-isoindol-4-yl]carbazol-2-yl]benzonitrile has a molecular weight of 820.95 g/mol, XLogP of 13.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(3-cyanophenyl)-9-[1-hydroxy-3-oxo-2-(2,4,6-triphenylphenyl)-1H-isoindol-4-yl]carbazol-2-yl]benzonitrile is sourced from PubChem (CID 166989456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).