2,4,5-tri(carbazol-9-yl)-3-isocyano-6-(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile

C68H39N7 — CID 162486195

About 2,4,5-tri(carbazol-9-yl)-3-isocyano-6-(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile

2,4,5-tri(carbazol-9-yl)-3-isocyano-6-(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile (PubChem CID 162486195) has the molecular formula C68H39N7 and a molecular weight of 954.11 g/mol. Its IUPAC name is 2,4,5-tri(carbazol-9-yl)-3-isocyano-6-(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile.

Molecular Properties

• Compound Name: 2,4,5-tri(carbazol-9-yl)-3-isocyano-6-(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile
• PubChem CID: 162486195
• Molecular Formula: C68H39N7
• Molecular Weight: 954.11 g/mol
• Exact Mass: 953.33
• IUPAC Name: 2,4,5-tri(carbazol-9-yl)-3-isocyano-6-(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile
• SMILES: [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5n(-c5ccccc5)c4c32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C68H39N7/c1-70-62-63(72-55-32-14-5-23-43(55)44-24-6-15-33-56(44)72)53(41-69)66(75-61-38-20-12-30-50(61)52-40-39-51-49-29-11-13-31-54(49)71(64(51)65(52)75)42-21-3-2-4-22-42)68(74-59-36-18-9-27-47(59)48-28-10-19-37-60(48)74)67(62)73-57-34-16-7-25-45(57)46-26-8-17-35-58(46)73/h2-40H
• InChIKey: TUHKZPCDJYZQHM-UHFFFAOYSA-N
• XLogP: 17.59
• TPSA: 52.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.11
LogP ≤ 5	17.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4,5-tri(carbazol-9-yl)-3-isocyano-6-(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile?

The IUPAC name of 2,4,5-tri(carbazol-9-yl)-3-isocyano-6-(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile (CID 162486195) is 2,4,5-tri(carbazol-9-yl)-3-isocyano-6-(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile.

What is the SMILES notation for 2,4,5-tri(carbazol-9-yl)-3-isocyano-6-(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile?

The canonical SMILES for 2,4,5-tri(carbazol-9-yl)-3-isocyano-6-(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile is [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5n(-c5ccccc5)c4c32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 2,4,5-tri(carbazol-9-yl)-3-isocyano-6-(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile?

The InChIKey is TUHKZPCDJYZQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H39N7/c1-70-62-63(72-55-32-14-5-23-43(55)44-24-6-15-33-56(44)72)53(41-69)66(75-61-38-20-12-30-50(61)52-40-39-51-49-29-11-13-31-54(49)71(64(51)65(52)75)42-21-3-2-4-22-42)68(74-59-36-18-9-27-47(59)48-28-10-19-37-60(48)74)67(62)73-57-34-16-7-25-45(57)46-26-8-17-35-58(46)73/h2-40H.

What are the key properties of 2,4,5-tri(carbazol-9-yl)-3-isocyano-6-(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile?

2,4,5-tri(carbazol-9-yl)-3-isocyano-6-(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile has a molecular weight of 954.11 g/mol, XLogP of 17.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,5-tri(carbazol-9-yl)-3-isocyano-6-(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 162486195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).