3,4-di(carbazol-9-yl)-2,5-bis(12,12-diphenylindeno[2,1-a]carbazol-11-yl)-6-isocyanobenzonitrile

C94H56N6 — CID 156680254

About 3,4-di(carbazol-9-yl)-2,5-bis(12,12-diphenylindeno[2,1-a]carbazol-11-yl)-6-isocyanobenzonitrile

3,4-di(carbazol-9-yl)-2,5-bis(12,12-diphenylindeno[2,1-a]carbazol-11-yl)-6-isocyanobenzonitrile (PubChem CID 156680254) has the molecular formula C94H56N6 and a molecular weight of 1269.52 g/mol. Its IUPAC name is 3,4-di(carbazol-9-yl)-2,5-bis(12,12-diphenylindeno[2,1-a]carbazol-11-yl)-6-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 3,4-di(carbazol-9-yl)-2,5-bis(12,12-diphenylindeno[2,1-a]carbazol-11-yl)-6-isocyanobenzonitrile
• PubChem CID: 156680254
• Molecular Formula: C94H56N6
• Molecular Weight: 1269.52 g/mol
• Exact Mass: 1268.46
• IUPAC Name: 3,4-di(carbazol-9-yl)-2,5-bis(12,12-diphenylindeno[2,1-a]carbazol-11-yl)-6-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3ccc4c(c32)C(c2ccccc2)(c2ccccc2)c2ccccc2-4)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccc3c(c21)C(c1ccccc1)(c1ccccc1)c1ccccc1-3
• InChI: InChI=1S/C94H56N6/c1-96-86-75(58-95)89(99-82-52-28-20-44-69(82)73-56-54-71-63-38-14-22-46-76(63)93(84(71)87(73)99,59-30-6-2-7-31-59)60-32-8-3-9-33-60)91(97-78-48-24-16-40-65(78)66-41-17-25-49-79(66)97)92(98-80-50-26-18-42-67(80)68-43-19-27-51-81(68)98)90(86)100-83-53-29-21-45-70(83)74-57-55-72-64-39-15-23-47-77(64)94(85(72)88(74)100,61-34-10-4-11-35-61)62-36-12-5-13-37-62/h2-57H
• InChIKey: YVLQPYZHHQTKIB-UHFFFAOYSA-N
• XLogP: 23.22
• TPSA: 47.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1269.52
LogP ≤ 5	23.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-di(carbazol-9-yl)-2,5-bis(12,12-diphenylindeno[2,1-a]carbazol-11-yl)-6-isocyanobenzonitrile?

The IUPAC name of 3,4-di(carbazol-9-yl)-2,5-bis(12,12-diphenylindeno[2,1-a]carbazol-11-yl)-6-isocyanobenzonitrile (CID 156680254) is 3,4-di(carbazol-9-yl)-2,5-bis(12,12-diphenylindeno[2,1-a]carbazol-11-yl)-6-isocyanobenzonitrile.

What is the SMILES notation for 3,4-di(carbazol-9-yl)-2,5-bis(12,12-diphenylindeno[2,1-a]carbazol-11-yl)-6-isocyanobenzonitrile?

The canonical SMILES for 3,4-di(carbazol-9-yl)-2,5-bis(12,12-diphenylindeno[2,1-a]carbazol-11-yl)-6-isocyanobenzonitrile is [C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3ccc4c(c32)C(c2ccccc2)(c2ccccc2)c2ccccc2-4)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccc3c(c21)C(c1ccccc1)(c1ccccc1)c1ccccc1-3.

What is the InChIKey of 3,4-di(carbazol-9-yl)-2,5-bis(12,12-diphenylindeno[2,1-a]carbazol-11-yl)-6-isocyanobenzonitrile?

The InChIKey is YVLQPYZHHQTKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H56N6/c1-96-86-75(58-95)89(99-82-52-28-20-44-69(82)73-56-54-71-63-38-14-22-46-76(63)93(84(71)87(73)99,59-30-6-2-7-31-59)60-32-8-3-9-33-60)91(97-78-48-24-16-40-65(78)66-41-17-25-49-79(66)97)92(98-80-50-26-18-42-67(80)68-43-19-27-51-81(68)98)90(86)100-83-53-29-21-45-70(83)74-57-55-72-64-39-15-23-47-77(64)94(85(72)88(74)100,61-34-10-4-11-35-61)62-36-12-5-13-37-62/h2-57H.

What are the key properties of 3,4-di(carbazol-9-yl)-2,5-bis(12,12-diphenylindeno[2,1-a]carbazol-11-yl)-6-isocyanobenzonitrile?

3,4-di(carbazol-9-yl)-2,5-bis(12,12-diphenylindeno[2,1-a]carbazol-11-yl)-6-isocyanobenzonitrile has a molecular weight of 1269.52 g/mol, XLogP of 23.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-di(carbazol-9-yl)-2,5-bis(12,12-diphenylindeno[2,1-a]carbazol-11-yl)-6-isocyanobenzonitrile is sourced from PubChem (CID 156680254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).