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

C82H56N6S2 — CID 156680467

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

2,4-di(carbazol-9-yl)-6-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile (PubChem CID 156680467) has the molecular formula C82H56N6S2 and a molecular weight of 1189.53 g/mol. Its IUPAC name is 2,4-di(carbazol-9-yl)-6-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile.

Molecular Properties

• Compound Name: 2,4-di(carbazol-9-yl)-6-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
• PubChem CID: 156680467
• Molecular Formula: C82H56N6S2
• Molecular Weight: 1189.53 g/mol
• Exact Mass: 1188.40
• IUPAC Name: 2,4-di(carbazol-9-yl)-6-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
• SMILES: [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(-c4ccccc4)cc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)c3c4ccccc4sc3c21
• InChI: InChI=1S/C82H56N6S2/c1-81(2,3)49-38-42-68-59(44-49)60-45-62(82(4,5)6)71-57-30-16-22-36-70(57)90-80(71)76(60)87(68)73-61(46-83)74(85-63-31-17-11-25-50(63)51-26-12-18-32-64(51)85)78(77(72(73)84-7)86-65-33-19-13-27-52(65)53-28-14-20-34-66(53)86)88-67-41-37-48(47-23-9-8-10-24-47)43-58(67)55-39-40-56-54-29-15-21-35-69(54)89-79(56)75(55)88/h8-45H,1-6H3
• InChIKey: GOVVQGYRIKEABJ-UHFFFAOYSA-N
• XLogP: 23.50
• TPSA: 47.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1189.53
LogP ≤ 5	23.50
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)-6-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile?

The IUPAC name of 2,4-di(carbazol-9-yl)-6-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile (CID 156680467) is 2,4-di(carbazol-9-yl)-6-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile.

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

The canonical SMILES for 2,4-di(carbazol-9-yl)-6-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile is [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(-c4ccccc4)cc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)c3c4ccccc4sc3c21.

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

The InChIKey is GOVVQGYRIKEABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H56N6S2/c1-81(2,3)49-38-42-68-59(44-49)60-45-62(82(4,5)6)71-57-30-16-22-36-70(57)90-80(71)76(60)87(68)73-61(46-83)74(85-63-31-17-11-25-50(63)51-26-12-18-32-64(51)85)78(77(72(73)84-7)86-65-33-19-13-27-52(65)53-28-14-20-34-66(53)86)88-67-41-37-48(47-23-9-8-10-24-47)43-58(67)55-39-40-56-54-29-15-21-35-69(54)89-79(56)75(55)88/h8-45H,1-6H3.

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

2,4-di(carbazol-9-yl)-6-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile has a molecular weight of 1189.53 g/mol, XLogP of 23.50, 5 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)-6-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 156680467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).