3-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-[4-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile

C74H42N6S — CID 166567024

About 3-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-[4-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile

3-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-[4-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile (PubChem CID 166567024) has the molecular formula C74H42N6S and a molecular weight of 1080.46 g/mol. Its IUPAC name is 3-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-[4-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-[4-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile
• PubChem CID: 166567024
• Molecular Formula: C74H42N6S
• Molecular Weight: 1080.46 g/mol
• Exact Mass: 1079.53
• IUPAC Name: 3-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-[4-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2-c2cccc3c2c2ccc4c5ccccc5sc4c2n3-c2c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c(C#N)c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c([N+]#[C-])c2-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c1[2H]
• InChI: InChI=1S/C74H42N6S/c1-76-68-69(77-59-34-14-7-26-48(59)49-27-8-15-35-60(49)77)58(44-75)70(78-61-36-16-9-28-50(61)51-29-10-17-37-62(51)78)73(72(68)79-63-38-18-11-30-52(63)53-31-12-19-39-64(53)79)80-65-40-21-33-55(47-25-6-5-24-46(47)45-22-3-2-4-23-45)67(65)57-43-42-56-54-32-13-20-41-66(54)81-74(56)71(57)80/h2-43H/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,14D,15D,16D,17D,18D,19D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,34D,35D,36D,37D,38D,39D
• InChIKey: KPGJMUSXLFQGSH-JEDYGQOXSA-N
• XLogP: 20.20
• TPSA: 47.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1080.46
LogP ≤ 5	20.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-[4-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile?

The IUPAC name of 3-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-[4-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile (CID 166567024) is 3-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-[4-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile.

What is the SMILES notation for 3-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-[4-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile?

The canonical SMILES for 3-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-[4-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2-c2cccc3c2c2ccc4c5ccccc5sc4c2n3-c2c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c(C#N)c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c([N+]#[C-])c2-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c1[2H].

What is the InChIKey of 3-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-[4-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile?

The InChIKey is KPGJMUSXLFQGSH-JEDYGQOXSA-N. The full InChI is InChI=1S/C74H42N6S/c1-76-68-69(77-59-34-14-7-26-48(59)49-27-8-15-35-60(49)77)58(44-75)70(78-61-36-16-9-28-50(61)51-29-10-17-37-62(51)78)73(72(68)79-63-38-18-11-30-52(63)53-31-12-19-39-64(53)79)80-65-40-21-33-55(47-25-6-5-24-46(47)45-22-3-2-4-23-45)67(65)57-43-42-56-54-32-13-20-41-66(54)81-74(56)71(57)80/h2-43H/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,14D,15D,16D,17D,18D,19D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,34D,35D,36D,37D,38D,39D.

What are the key properties of 3-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-[4-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile?

3-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-[4-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile has a molecular weight of 1080.46 g/mol, XLogP of 20.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-[4-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzonitrile is sourced from PubChem (CID 166567024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).