2,4-di(carbazol-9-yl)-3-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile

C77H54N6S2 — CID 156680143

About 2,4-di(carbazol-9-yl)-3-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile

2,4-di(carbazol-9-yl)-3-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile (PubChem CID 156680143) has the molecular formula C77H54N6S2 and a molecular weight of 1139.53 g/mol. Its IUPAC name is 2,4-di(carbazol-9-yl)-3-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile.

Molecular Properties

• Compound Name: 2,4-di(carbazol-9-yl)-3-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile
• PubChem CID: 156680143
• Molecular Formula: C77H54N6S2
• Molecular Weight: 1139.53 g/mol
• Exact Mass: 1138.46
• IUPAC Name: 2,4-di(carbazol-9-yl)-3-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(sc3c2c([2H])c([2H])c2c4c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c4n(-c4c(C#N)c(-n5c6ccccc6c6ccccc65)c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)c7c8ccccc8sc7c65)c(-n5c6ccccc6c6ccccc65)c4[N+]#[C-])c32)c1[2H]
• InChI: InChI=1S/C77H54N6S2/c1-43-33-37-62-53(39-43)50-35-36-51-49-25-13-19-31-64(49)84-74(51)70(50)82(62)68-56(42-78)69(80-58-27-15-9-21-45(58)46-22-10-16-28-59(46)80)73(72(67(68)79-8)81-60-29-17-11-23-47(60)48-24-12-18-30-61(48)81)83-63-38-34-44(76(2,3)4)40-54(63)55-41-57(77(5,6)7)66-52-26-14-20-32-65(52)85-75(66)71(55)83/h9-41H,1-7H3/i1D3,13D,19D,25D,31D,33D,35D,36D,37D,39D
• InChIKey: HLUJPUGOAIBEQB-MTVPXRIUSA-N
• XLogP: 22.14
• TPSA: 47.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1139.53
LogP ≤ 5	22.14
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)-3-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile?

The IUPAC name of 2,4-di(carbazol-9-yl)-3-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile (CID 156680143) is 2,4-di(carbazol-9-yl)-3-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile.

What is the SMILES notation for 2,4-di(carbazol-9-yl)-3-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile?

The canonical SMILES for 2,4-di(carbazol-9-yl)-3-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile is [2H]c1c([2H])c([2H])c2c(sc3c2c([2H])c([2H])c2c4c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c4n(-c4c(C#N)c(-n5c6ccccc6c6ccccc65)c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)c7c8ccccc8sc7c65)c(-n5c6ccccc6c6ccccc65)c4[N+]#[C-])c32)c1[2H].

What is the InChIKey of 2,4-di(carbazol-9-yl)-3-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile?

The InChIKey is HLUJPUGOAIBEQB-MTVPXRIUSA-N. The full InChI is InChI=1S/C77H54N6S2/c1-43-33-37-62-53(39-43)50-35-36-51-49-25-13-19-31-64(49)84-74(51)70(50)82(62)68-56(42-78)69(80-58-27-15-9-21-45(58)46-22-10-16-28-59(46)80)73(72(67(68)79-8)81-60-29-17-11-23-47(60)48-24-12-18-30-61(48)81)83-63-38-34-44(76(2,3)4)40-54(63)55-41-57(77(5,6)7)66-52-26-14-20-32-65(52)85-75(66)71(55)83/h9-41H,1-7H3/i1D3,13D,19D,25D,31D,33D,35D,36D,37D,39D.

What are the key properties of 2,4-di(carbazol-9-yl)-3-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile?

2,4-di(carbazol-9-yl)-3-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile has a molecular weight of 1139.53 g/mol, XLogP of 22.14, 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)-3-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile is sourced from PubChem (CID 156680143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).