2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile

C80H44N6O2 — CID 156680162

About 2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile

2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile (PubChem CID 156680162) has the molecular formula C80H44N6O2 and a molecular weight of 1121.27 g/mol. Its IUPAC name is 2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile.

Molecular Properties

• Compound Name: 2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
• PubChem CID: 156680162
• Molecular Formula: C80H44N6O2
• Molecular Weight: 1121.27 g/mol
• Exact Mass: 1120.35
• IUPAC Name: 2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
• SMILES: [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(-c4ccccc4)cc3c3ccc4c5ccccc5oc4c32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccc(-c3ccccc3)cc2c2ccc3c4ccccc4oc3c21
• InChI: InChI=1S/C80H44N6O2/c1-82-72-73(85-68-42-36-49(47-20-4-2-5-21-47)44-61(68)57-38-40-59-55-28-12-18-34-70(55)87-79(59)75(57)85)63(46-81)74(83-64-30-14-8-24-51(64)52-25-9-15-31-65(52)83)78(77(72)84-66-32-16-10-26-53(66)54-27-11-17-33-67(54)84)86-69-43-37-50(48-22-6-3-7-23-48)45-62(69)58-39-41-60-56-29-13-19-35-71(56)88-80(60)76(58)86/h2-45H
• InChIKey: OMGURXXNGQPDRT-UHFFFAOYSA-N
• XLogP: 21.63
• TPSA: 74.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.27
LogP ≤ 5	21.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile?

The IUPAC name of 2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile (CID 156680162) is 2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile.

What is the SMILES notation for 2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile?

The canonical SMILES for 2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile is [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(-c4ccccc4)cc3c3ccc4c5ccccc5oc4c32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccc(-c3ccccc3)cc2c2ccc3c4ccccc4oc3c21.

What is the InChIKey of 2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile?

The InChIKey is OMGURXXNGQPDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H44N6O2/c1-82-72-73(85-68-42-36-49(47-20-4-2-5-21-47)44-61(68)57-38-40-59-55-28-12-18-34-70(55)87-79(59)75(57)85)63(46-81)74(83-64-30-14-8-24-51(64)52-25-9-15-31-65(52)83)78(77(72)84-66-32-16-10-26-53(66)54-27-11-17-33-67(54)84)86-69-43-37-50(48-22-6-3-7-23-48)45-62(69)58-39-41-60-56-29-13-19-35-71(56)88-80(60)76(58)86/h2-45H.

What are the key properties of 2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile?

2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile has a molecular weight of 1121.27 g/mol, XLogP of 21.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 156680162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).