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

C80H60N6OS — CID 156680271

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

3-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-2,4-di(carbazol-9-yl)-6-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile (PubChem CID 156680271) has the molecular formula C80H60N6OS and a molecular weight of 1153.47 g/mol. Its IUPAC name is 3-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-2,4-di(carbazol-9-yl)-6-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 3-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-2,4-di(carbazol-9-yl)-6-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile
• PubChem CID: 156680271
• Molecular Formula: C80H60N6OS
• Molecular Weight: 1153.47 g/mol
• Exact Mass: 1152.45
• IUPAC Name: 3-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-2,4-di(carbazol-9-yl)-6-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(C(C)(C)C)cc3c3ccc4c5ccccc5oc4c32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)c3c4ccccc4sc3c21
• InChI: InChI=1S/C80H60N6OS/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)86(64)75-71(83-60-29-17-11-23-47(60)48-24-12-18-30-61(48)83)58(44-81)70(69(82-10)74(75)84-62-31-19-13-25-49(62)50-26-14-20-32-63(50)84)85-65-40-36-46(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)85/h11-43H,1-9H3
• InChIKey: TZIKDRZIEOIMJB-UHFFFAOYSA-N
• XLogP: 22.66
• TPSA: 61.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1153.47
LogP ≤ 5	22.66
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 3-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-2,4-di(carbazol-9-yl)-6-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile?

The IUPAC name of 3-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-2,4-di(carbazol-9-yl)-6-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile (CID 156680271) is 3-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-2,4-di(carbazol-9-yl)-6-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile.

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

The canonical SMILES for 3-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-2,4-di(carbazol-9-yl)-6-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile is [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(C(C)(C)C)cc3c3ccc4c5ccccc5oc4c32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)c3c4ccccc4sc3c21.

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

The InChIKey is TZIKDRZIEOIMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H60N6OS/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)86(64)75-71(83-60-29-17-11-23-47(60)48-24-12-18-30-61(48)83)58(44-81)70(69(82-10)74(75)84-62-31-19-13-25-49(62)50-26-14-20-32-63(50)84)85-65-40-36-46(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)85/h11-43H,1-9H3.

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

3-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-2,4-di(carbazol-9-yl)-6-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile has a molecular weight of 1153.47 g/mol, XLogP of 22.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-2,4-di(carbazol-9-yl)-6-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile is sourced from PubChem (CID 156680271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).