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

C76H46N6S — CID 176774190

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

2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-5-(3,6-dimethylcarbazol-9-yl)-4-isocyano-3,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile (PubChem CID 176774190) has the molecular formula C76H46N6S and a molecular weight of 1101.47 g/mol. Its IUPAC name is 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-5-(3,6-dimethylcarbazol-9-yl)-4-isocyano-3,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-5-(3,6-dimethylcarbazol-9-yl)-4-isocyano-3,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile
• PubChem CID: 176774190
• Molecular Formula: C76H46N6S
• Molecular Weight: 1101.47 g/mol
• Exact Mass: 1100.51
• IUPAC Name: 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-5-(3,6-dimethylcarbazol-9-yl)-4-isocyano-3,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2cc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c5ccccc5sc4c2n3-c2c(C#N)c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c(-n3c4ccc(C)cc4c4cc(C)ccc43)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/C76H46N6S/c1-45-34-37-65-56(40-45)57-41-46(2)35-38-66(57)81(65)74-70(78-3)75(80-63-31-17-12-26-52(63)53-27-13-18-32-64(53)80)72(60(44-77)71(74)79-61-29-15-10-24-50(61)51-25-11-16-30-62(51)79)82-67-39-36-49(47-20-6-4-7-21-47)42-58(67)59-43-55(48-22-8-5-9-23-48)69-54-28-14-19-33-68(54)83-76(69)73(59)82/h4-43H,1-2H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,15D,16D,17D,18D,20D,21D,22D,23D,24D,25D,26D,27D,29D,30D,31D,32D
• InChIKey: SZAMIDKMAIJPAJ-UYHPUOSDSA-N
• XLogP: 20.82
• TPSA: 47.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.47
LogP ≤ 5	20.82
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 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-5-(3,6-dimethylcarbazol-9-yl)-4-isocyano-3,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile?

The IUPAC name of 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-5-(3,6-dimethylcarbazol-9-yl)-4-isocyano-3,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile (CID 176774190) is 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-5-(3,6-dimethylcarbazol-9-yl)-4-isocyano-3,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile.

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

The canonical SMILES for 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-5-(3,6-dimethylcarbazol-9-yl)-4-isocyano-3,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2cc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c5ccccc5sc4c2n3-c2c(C#N)c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c(-n3c4ccc(C)cc4c4cc(C)ccc43)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 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-5-(3,6-dimethylcarbazol-9-yl)-4-isocyano-3,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile?

The InChIKey is SZAMIDKMAIJPAJ-UYHPUOSDSA-N. The full InChI is InChI=1S/C76H46N6S/c1-45-34-37-65-56(40-45)57-41-46(2)35-38-66(57)81(65)74-70(78-3)75(80-63-31-17-12-26-52(63)53-27-13-18-32-64(53)80)72(60(44-77)71(74)79-61-29-15-10-24-50(61)51-25-11-16-30-62(51)79)82-67-39-36-49(47-20-6-4-7-21-47)42-58(67)59-43-55(48-22-8-5-9-23-48)69-54-28-14-19-33-68(54)83-76(69)73(59)82/h4-43H,1-2H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,15D,16D,17D,18D,20D,21D,22D,23D,24D,25D,26D,27D,29D,30D,31D,32D.

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

2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-5-(3,6-dimethylcarbazol-9-yl)-4-isocyano-3,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile has a molecular weight of 1101.47 g/mol, XLogP of 20.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-5-(3,6-dimethylcarbazol-9-yl)-4-isocyano-3,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile is sourced from PubChem (CID 176774190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).