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

C70H40N6OS — CID 156680296

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

2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile (PubChem CID 156680296) has the molecular formula C70H40N6OS and a molecular weight of 1025.27 g/mol. Its IUPAC name is 2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile.

Molecular Properties

• Compound Name: 2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile
• PubChem CID: 156680296
• Molecular Formula: C70H40N6OS
• Molecular Weight: 1025.27 g/mol
• Exact Mass: 1024.37
• IUPAC Name: 2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(oc3c2c([2H])c([2H])c2c4c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c4n(-c4c(-n5c6ccccc6c6ccccc65)c(C#N)c(-n5c6ccc(C)cc6c6ccc7c8ccccc8sc7c65)c([N+]#[C-])c4-n4c5ccccc5c5ccccc54)c32)c1[2H]
• InChI: InChI=1S/C70H40N6OS/c1-39-29-35-59-51(36-39)47-30-32-49-45-20-8-14-26-60(45)77-69(49)65(47)76(59)68-64(73-54-22-10-4-16-41(54)42-17-5-11-23-55(42)73)53(38-71)63(62(72-3)67(68)74-56-24-12-6-18-43(56)44-19-7-13-25-57(44)74)75-58-34-28-40(2)37-52(58)48-31-33-50-46-21-9-15-27-61(46)78-70(50)66(48)75/h4-37H,1-2H3/i1D3,8D,14D,20D,26D,29D,30D,32D,35D,36D
• InChIKey: OLRUXTPZLMGEEO-RFIPMVDSSA-N
• XLogP: 19.38
• TPSA: 61.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.27
LogP ≤ 5	19.38
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-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile?

The IUPAC name of 2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile (CID 156680296) is 2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile.

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

The canonical SMILES for 2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile is [2H]c1c([2H])c([2H])c2c(oc3c2c([2H])c([2H])c2c4c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c4n(-c4c(-n5c6ccccc6c6ccccc65)c(C#N)c(-n5c6ccc(C)cc6c6ccc7c8ccccc8sc7c65)c([N+]#[C-])c4-n4c5ccccc5c5ccccc54)c32)c1[2H].

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

The InChIKey is OLRUXTPZLMGEEO-RFIPMVDSSA-N. The full InChI is InChI=1S/C70H40N6OS/c1-39-29-35-59-51(36-39)47-30-32-49-45-20-8-14-26-60(45)77-69(49)65(47)76(59)68-64(73-54-22-10-4-16-41(54)42-17-5-11-23-55(42)73)53(38-71)63(62(72-3)67(68)74-56-24-12-6-18-43(56)44-19-7-13-25-57(44)74)75-58-34-28-40(2)37-52(58)48-31-33-50-46-21-9-15-27-61(46)78-70(50)66(48)75/h4-37H,1-2H3/i1D3,8D,14D,20D,26D,29D,30D,32D,35D,36D.

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

2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile has a molecular weight of 1025.27 g/mol, XLogP of 19.38, 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)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile is sourced from PubChem (CID 156680296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).