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

C72H40N6S — CID 166566936

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

3-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-5-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile (PubChem CID 166566936) has the molecular formula C72H40N6S and a molecular weight of 1052.41 g/mol. Its IUPAC name is 3-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-5-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-5-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile
• PubChem CID: 166566936
• Molecular Formula: C72H40N6S
• Molecular Weight: 1052.41 g/mol
• Exact Mass: 1051.50
• IUPAC Name: 3-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-5-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc4c3c3ccc5c6ccccc6sc5c3n4-c3c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c(C#N)c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([N+]#[C-])c3-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C72H40N6S/c1-74-66-67(75-57-32-11-4-23-46(57)47-24-5-12-33-58(47)75)56(42-73)68(76-59-34-13-6-25-48(59)49-26-7-14-35-60(49)76)71(70(66)77-61-36-15-8-27-50(61)51-28-9-16-37-62(51)77)78-63-38-19-31-53(45-30-18-21-43-20-2-3-22-44(43)45)65(63)55-41-40-54-52-29-10-17-39-64(52)79-72(54)69(55)78/h2-41H/i2D,3D,4D,5D,6D,7D,8D,9D,11D,12D,13D,14D,15D,16D,18D,20D,21D,22D,23D,24D,25D,26D,27D,28D,30D,32D,33D,34D,35D,36D,37D
• InChIKey: LQDLDSKNBVTOQD-JPXHZUFPSA-N
• XLogP: 19.69
• TPSA: 47.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1052.41
LogP ≤ 5	19.69
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-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-5-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile?

The IUPAC name of 3-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-5-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile (CID 166566936) is 3-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-5-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile.

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

The canonical SMILES for 3-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-5-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile is [2H]c1c([2H])c([2H])c2c(-c3cccc4c3c3ccc5c6ccccc6sc5c3n4-c3c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c(C#N)c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([N+]#[C-])c3-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c([2H])c([2H])c([2H])c2c1[2H].

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

The InChIKey is LQDLDSKNBVTOQD-JPXHZUFPSA-N. The full InChI is InChI=1S/C72H40N6S/c1-74-66-67(75-57-32-11-4-23-46(57)47-24-5-12-33-58(47)75)56(42-73)68(76-59-34-13-6-25-48(59)49-26-7-14-35-60(49)76)71(70(66)77-61-36-15-8-27-50(61)51-28-9-16-37-62(51)77)78-63-38-19-31-53(45-30-18-21-43-20-2-3-22-44(43)45)65(63)55-41-40-54-52-29-10-17-39-64(52)79-72(54)69(55)78/h2-41H/i2D,3D,4D,5D,6D,7D,8D,9D,11D,12D,13D,14D,15D,16D,18D,20D,21D,22D,23D,24D,25D,26D,27D,28D,30D,32D,33D,34D,35D,36D,37D.

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

3-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-5-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile has a molecular weight of 1052.41 g/mol, XLogP of 19.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-5-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile is sourced from PubChem (CID 166566936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).