3-isocyano-5-[2-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile

C76H42N6S — CID 166566809

About 3-isocyano-5-[2-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile

3-isocyano-5-[2-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile (PubChem CID 166566809) has the molecular formula C76H42N6S and a molecular weight of 1104.48 g/mol. Its IUPAC name is 3-isocyano-5-[2-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-isocyano-5-[2-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile
• PubChem CID: 166566809
• Molecular Formula: C76H42N6S
• Molecular Weight: 1104.48 g/mol
• Exact Mass: 1103.53
• IUPAC Name: 3-isocyano-5-[2-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c(-c1ccc3c4ccc5c6ccccc6sc5c4n(-c4c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c(C#N)c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c([N+]#[C-])c4-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c3c1)c1c([2H])c([2H])c([2H])c([2H])c12
• InChI: InChI=1S/C76H42N6S/c1-78-70-71(79-62-31-13-6-24-50(62)51-25-7-14-32-63(51)79)61(44-77)72(80-64-33-15-8-26-52(64)53-27-9-16-34-65(53)80)75(74(70)81-66-35-17-10-28-54(66)55-29-11-18-36-67(55)81)82-68-43-46(60-42-45-20-2-3-21-47(45)48-22-4-5-23-49(48)60)38-39-56(68)58-40-41-59-57-30-12-19-37-69(57)83-76(59)73(58)82/h2-43H/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,13D,14D,15D,16D,17D,18D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,31D,32D,33D,34D,35D,36D,42D
• InChIKey: RXJAZFGMMKGPQI-JTXJANQGSA-N
• XLogP: 20.84
• TPSA: 47.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1104.48
LogP ≤ 5	20.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-5-[2-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile?

The IUPAC name of 3-isocyano-5-[2-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile (CID 166566809) is 3-isocyano-5-[2-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile.

What is the SMILES notation for 3-isocyano-5-[2-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile?

The canonical SMILES for 3-isocyano-5-[2-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile is [2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c(-c1ccc3c4ccc5c6ccccc6sc5c4n(-c4c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c(C#N)c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c([N+]#[C-])c4-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c3c1)c1c([2H])c([2H])c([2H])c([2H])c12.

What is the InChIKey of 3-isocyano-5-[2-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile?

The InChIKey is RXJAZFGMMKGPQI-JTXJANQGSA-N. The full InChI is InChI=1S/C76H42N6S/c1-78-70-71(79-62-31-13-6-24-50(62)51-25-7-14-32-63(51)79)61(44-77)72(80-64-33-15-8-26-52(64)53-27-9-16-34-65(53)80)75(74(70)81-66-35-17-10-28-54(66)55-29-11-18-36-67(55)81)82-68-43-46(60-42-45-20-2-3-21-47(45)48-22-4-5-23-49(48)60)38-39-56(68)58-40-41-59-57-30-12-19-37-69(57)83-76(59)73(58)82/h2-43H/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,13D,14D,15D,16D,17D,18D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,31D,32D,33D,34D,35D,36D,42D.

What are the key properties of 3-isocyano-5-[2-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile?

3-isocyano-5-[2-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile has a molecular weight of 1104.48 g/mol, XLogP of 20.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-isocyano-5-[2-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile is sourced from PubChem (CID 166566809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).