2-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-(3,6-ditert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile

C80H60N6O2 — CID 156680466

About 2-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-(3,6-ditert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile

2-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-(3,6-ditert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile (PubChem CID 156680466) has the molecular formula C80H60N6O2 and a molecular weight of 1137.40 g/mol. Its IUPAC name is 2-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-(3,6-ditert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-(3,6-ditert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile
• PubChem CID: 156680466
• Molecular Formula: C80H60N6O2
• Molecular Weight: 1137.40 g/mol
• Exact Mass: 1136.48
• IUPAC Name: 2-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-(3,6-ditert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)c4c5ccccc5oc4c32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccc(C(C)(C)C)cc2c2ccc3c4ccccc4oc3c21
• InChI: InChI=1S/C80H60N6O2/c1-78(2,3)45-35-39-64-55(41-45)52-37-38-53-51-27-15-21-33-66(51)87-76(53)72(52)85(64)70-58(44-81)71(83-60-29-17-11-23-47(60)48-24-12-18-30-61(48)83)75(74(69(70)82-10)84-62-31-19-13-25-49(62)50-26-14-20-32-63(50)84)86-65-40-36-46(79(4,5)6)42-56(65)57-43-59(80(7,8)9)68-54-28-16-22-34-67(54)88-77(68)73(57)86/h11-43H,1-9H3
• InChIKey: YSRKELKUSIHIIH-UHFFFAOYSA-N
• XLogP: 22.19
• TPSA: 74.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1137.40
LogP ≤ 5	22.19
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-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-(3,6-ditert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile?

The IUPAC name of 2-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-(3,6-ditert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile (CID 156680466) is 2-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-(3,6-ditert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile.

What is the SMILES notation for 2-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-(3,6-ditert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile?

The canonical SMILES for 2-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-(3,6-ditert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile is [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)c4c5ccccc5oc4c32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccc(C(C)(C)C)cc2c2ccc3c4ccccc4oc3c21.

What is the InChIKey of 2-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-(3,6-ditert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile?

The InChIKey is YSRKELKUSIHIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H60N6O2/c1-78(2,3)45-35-39-64-55(41-45)52-37-38-53-51-27-15-21-33-66(51)87-76(53)72(52)85(64)70-58(44-81)71(83-60-29-17-11-23-47(60)48-24-12-18-30-61(48)83)75(74(69(70)82-10)84-62-31-19-13-25-49(62)50-26-14-20-32-63(50)84)86-65-40-36-46(79(4,5)6)42-56(65)57-43-59(80(7,8)9)68-54-28-16-22-34-67(54)88-77(68)73(57)86/h11-43H,1-9H3.

What are the key properties of 2-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-(3,6-ditert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile?

2-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-(3,6-ditert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile has a molecular weight of 1137.40 g/mol, XLogP of 22.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-(3,6-ditert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile is sourced from PubChem (CID 156680466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).