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

C75H42N6OS — CID 156680450

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

2,4-di(carbazol-9-yl)-5-isocyano-3-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile (PubChem CID 156680450) has the molecular formula C75H42N6OS and a molecular weight of 1087.34 g/mol. Its IUPAC name is 2,4-di(carbazol-9-yl)-5-isocyano-3-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile.

Molecular Properties

• Compound Name: 2,4-di(carbazol-9-yl)-5-isocyano-3-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
• PubChem CID: 156680450
• Molecular Formula: C75H42N6OS
• Molecular Weight: 1087.34 g/mol
• Exact Mass: 1086.39
• IUPAC Name: 2,4-di(carbazol-9-yl)-5-isocyano-3-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-(3-phenyl-[1]benzofuro[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(-n5c6ccccc6c6ccccc65)c(C#N)c(-n5c6ccc(-c7ccccc7)cc6c6ccc7c8ccccc8oc7c65)c([N+]#[C-])c4-n4c5ccccc5c5ccccc54)c32)c1[2H]
• InChI: InChI=1S/C75H42N6OS/c1-43-32-38-63-56(40-43)53-35-37-55-51-25-11-17-31-66(51)83-75(55)71(53)81(63)73-69(78-59-26-12-6-20-46(59)47-21-7-13-27-60(47)78)58(42-76)68(67(77-2)72(73)79-61-28-14-8-22-48(61)49-23-9-15-29-62(49)79)80-64-39-33-45(44-18-4-3-5-19-44)41-57(64)52-34-36-54-50-24-10-16-30-65(50)82-74(54)70(52)80/h3-41H,1H3/i1D3,11D,17D,25D,31D,32D,35D,37D,38D,40D
• InChIKey: FIWYHAQJQNTWSB-KBZPBSSJSA-N
• XLogP: 20.74
• TPSA: 61.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.34
LogP ≤ 5	20.74
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-3-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile?

The IUPAC name of 2,4-di(carbazol-9-yl)-5-isocyano-3-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile (CID 156680450) is 2,4-di(carbazol-9-yl)-5-isocyano-3-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile.

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

The canonical SMILES for 2,4-di(carbazol-9-yl)-5-isocyano-3-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-(3-phenyl-[1]benzofuro[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(-n5c6ccccc6c6ccccc65)c(C#N)c(-n5c6ccc(-c7ccccc7)cc6c6ccc7c8ccccc8oc7c65)c([N+]#[C-])c4-n4c5ccccc5c5ccccc54)c32)c1[2H].

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

The InChIKey is FIWYHAQJQNTWSB-KBZPBSSJSA-N. The full InChI is InChI=1S/C75H42N6OS/c1-43-32-38-63-56(40-43)53-35-37-55-51-25-11-17-31-66(51)83-75(55)71(53)81(63)73-69(78-59-26-12-6-20-46(59)47-21-7-13-27-60(47)78)58(42-76)68(67(77-2)72(73)79-61-28-14-8-22-48(61)49-23-9-15-29-62(49)79)80-64-39-33-45(44-18-4-3-5-19-44)41-57(64)52-34-36-54-50-24-10-16-30-65(50)82-74(54)70(52)80/h3-41H,1H3/i1D3,11D,17D,25D,31D,32D,35D,37D,38D,40D.

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

2,4-di(carbazol-9-yl)-5-isocyano-3-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile has a molecular weight of 1087.34 g/mol, XLogP of 20.74, 6 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-3-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 156680450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).