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

C76H42N6O — CID 166566883

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

3-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(8-phenanthren-9-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile (PubChem CID 166566883) has the molecular formula C76H42N6O and a molecular weight of 1079.36 g/mol. Its IUPAC name is 3-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(8-phenanthren-9-yl-[1]benzofuro[3,2-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-(8-phenanthren-9-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
• PubChem CID: 166566883
• Molecular Formula: C76H42N6O
• Molecular Weight: 1079.36 g/mol
• Exact Mass: 1078.49
• IUPAC Name: 3-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(8-phenanthren-9-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1c(C#N)c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c(-n2c3cccc(-c4cc5ccccc5c5ccccc45)c3c3ccc4oc5ccccc5c4c32)c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c1[N+]#[C-]
• InChI: InChI=1S/C76H42N6O/c1-78-71-73(79-60-33-13-6-25-49(60)50-26-7-14-34-61(50)79)59(44-77)74(80-62-35-15-8-27-51(62)52-28-9-16-36-63(52)80)76(75(71)81-64-37-17-10-29-53(64)54-30-11-18-38-65(54)81)82-66-39-20-32-55(58-43-45-21-2-3-22-46(45)47-23-4-5-24-48(47)58)69(66)57-41-42-68-70(72(57)82)56-31-12-19-40-67(56)83-68/h2-43H/i6D,7D,8D,9D,10D,11D,13D,14D,15D,16D,17D,18D,25D,26D,27D,28D,29D,30D,33D,34D,35D,36D,37D,38D
• InChIKey: YTWHUHMPAUSDAG-PCFZKQTQSA-N
• XLogP: 20.37
• TPSA: 61.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1079.36
LogP ≤ 5	20.37
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-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(8-phenanthren-9-yl-[1]benzofuro[3,2-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-(8-phenanthren-9-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile (CID 166566883) is 3-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(8-phenanthren-9-yl-[1]benzofuro[3,2-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-(8-phenanthren-9-yl-[1]benzofuro[3,2-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-(8-phenanthren-9-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1c(C#N)c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c(-n2c3cccc(-c4cc5ccccc5c5ccccc45)c3c3ccc4oc5ccccc5c4c32)c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c1[N+]#[C-].

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

The InChIKey is YTWHUHMPAUSDAG-PCFZKQTQSA-N. The full InChI is InChI=1S/C76H42N6O/c1-78-71-73(79-60-33-13-6-25-49(60)50-26-7-14-34-61(50)79)59(44-77)74(80-62-35-15-8-27-51(62)52-28-9-16-36-63(52)80)76(75(71)81-64-37-17-10-29-53(64)54-30-11-18-38-65(54)81)82-66-39-20-32-55(58-43-45-21-2-3-22-46(45)47-23-4-5-24-48(47)58)69(66)57-41-42-68-70(72(57)82)56-31-12-19-40-67(56)83-68/h2-43H/i6D,7D,8D,9D,10D,11D,13D,14D,15D,16D,17D,18D,25D,26D,27D,28D,29D,30D,33D,34D,35D,36D,37D,38D.

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

3-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(8-phenanthren-9-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile has a molecular weight of 1079.36 g/mol, XLogP of 20.37, 5 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-(8-phenanthren-9-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 166566883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).