2,5-di(carbazol-9-yl)-6-isocyano-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile;4,5-di(carbazol-9-yl)-2-isocyano-3,6-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile

C160H92N16 — CID 163788156

About 2,5-di(carbazol-9-yl)-6-isocyano-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile;4,5-di(carbazol-9-yl)-2-isocyano-3,6-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile

2,5-di(carbazol-9-yl)-6-isocyano-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile;4,5-di(carbazol-9-yl)-2-isocyano-3,6-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile (PubChem CID 163788156) has the molecular formula C160H92N16 and a molecular weight of 2238.61 g/mol. Its IUPAC name is 2,5-di(carbazol-9-yl)-6-isocyano-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile;4,5-di(carbazol-9-yl)-2-isocyano-3,6-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile.

Molecular Properties

• Compound Name: 2,5-di(carbazol-9-yl)-6-isocyano-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile;4,5-di(carbazol-9-yl)-2-isocyano-3,6-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
• PubChem CID: 163788156
• Molecular Formula: C160H92N16
• Molecular Weight: 2238.61 g/mol
• Exact Mass: 2236.77
• IUPAC Name: 2,5-di(carbazol-9-yl)-6-isocyano-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile;4,5-di(carbazol-9-yl)-2-isocyano-3,6-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
• SMILES: [C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2cc3c4ccccc4n(-c4ccccc4)c3cc21.[C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)c(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/2C80H46N8/c1-82-76-63(48-81)77(87-70-42-22-14-34-57(70)61-44-59-55-32-12-16-36-64(55)83(72(59)46-74(61)87)49-24-4-2-5-25-49)79(85-66-38-18-8-28-51(66)52-29-9-19-39-67(52)85)80(86-68-40-20-10-30-53(68)54-31-11-21-41-69(54)86)78(76)88-71-43-23-15-35-58(71)62-45-60-56-33-13-17-37-65(56)84(73(60)47-75(62)88)50-26-6-3-7-27-50;1-82-76-63(48-81)77(85-66-38-18-8-28-51(66)52-29-9-19-39-67(52)85)79(87-70-42-22-14-34-57(70)61-44-59-55-32-12-16-36-64(55)83(72(59)46-74(61)87)49-24-4-2-5-25-49)80(78(76)86-68-40-20-10-30-53(68)54-31-11-21-41-69(54)86)88-71-43-23-15-35-58(71)62-45-60-56-33-13-17-37-65(56)84(73(60)47-75(62)88)50-26-6-3-7-27-50/h2*2-47H
• InChIKey: MUIRUIMAPPQSQQ-UHFFFAOYSA-N
• XLogP: 41.38
• TPSA: 115.46 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2238.61
LogP ≤ 5	41.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-di(carbazol-9-yl)-6-isocyano-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile;4,5-di(carbazol-9-yl)-2-isocyano-3,6-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile?

The IUPAC name of 2,5-di(carbazol-9-yl)-6-isocyano-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile;4,5-di(carbazol-9-yl)-2-isocyano-3,6-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile (CID 163788156) is 2,5-di(carbazol-9-yl)-6-isocyano-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile;4,5-di(carbazol-9-yl)-2-isocyano-3,6-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile.

What is the SMILES notation for 2,5-di(carbazol-9-yl)-6-isocyano-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile;4,5-di(carbazol-9-yl)-2-isocyano-3,6-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile?

The canonical SMILES for 2,5-di(carbazol-9-yl)-6-isocyano-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile;4,5-di(carbazol-9-yl)-2-isocyano-3,6-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile is [C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2cc3c4ccccc4n(-c4ccccc4)c3cc21.[C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)c(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 2,5-di(carbazol-9-yl)-6-isocyano-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile;4,5-di(carbazol-9-yl)-2-isocyano-3,6-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile?

The InChIKey is MUIRUIMAPPQSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C80H46N8/c1-82-76-63(48-81)77(87-70-42-22-14-34-57(70)61-44-59-55-32-12-16-36-64(55)83(72(59)46-74(61)87)49-24-4-2-5-25-49)79(85-66-38-18-8-28-51(66)52-29-9-19-39-67(52)85)80(86-68-40-20-10-30-53(68)54-31-11-21-41-69(54)86)78(76)88-71-43-23-15-35-58(71)62-45-60-56-33-13-17-37-65(56)84(73(60)47-75(62)88)50-26-6-3-7-27-50;1-82-76-63(48-81)77(85-66-38-18-8-28-51(66)52-29-9-19-39-67(52)85)79(87-70-42-22-14-34-57(70)61-44-59-55-32-12-16-36-64(55)83(72(59)46-74(61)87)49-24-4-2-5-25-49)80(78(76)86-68-40-20-10-30-53(68)54-31-11-21-41-69(54)86)88-71-43-23-15-35-58(71)62-45-60-56-33-13-17-37-65(56)84(73(60)47-75(62)88)50-26-6-3-7-27-50/h2*2-47H.

What are the key properties of 2,5-di(carbazol-9-yl)-6-isocyano-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile;4,5-di(carbazol-9-yl)-2-isocyano-3,6-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile?

2,5-di(carbazol-9-yl)-6-isocyano-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile;4,5-di(carbazol-9-yl)-2-isocyano-3,6-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile has a molecular weight of 2238.61 g/mol, XLogP of 41.38, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-di(carbazol-9-yl)-6-isocyano-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile;4,5-di(carbazol-9-yl)-2-isocyano-3,6-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile is sourced from PubChem (CID 163788156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).