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

C76H42N6O — CID 166566951

About 3-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(8-phenanthren-4-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-4-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile (PubChem CID 166566951) 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-4-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-4-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
• PubChem CID: 166566951
• 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-4-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(-c4cccc5ccc6ccccc6c45)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(79-59-32-11-4-23-48(59)49-24-5-12-33-60(49)79)58(44-77)74(80-61-34-13-6-25-50(61)51-26-7-14-35-62(51)80)76(75(71)81-63-36-15-8-27-52(63)53-28-9-16-37-64(53)81)82-65-38-19-31-55(54-30-18-21-46-41-40-45-20-2-3-22-47(45)68(46)54)69(65)57-42-43-67-70(72(57)82)56-29-10-17-39-66(56)83-67/h2-43H/i4D,5D,6D,7D,8D,9D,11D,12D,13D,14D,15D,16D,23D,24D,25D,26D,27D,28D,32D,33D,34D,35D,36D,37D
• InChIKey: FBXHFJVAZCVUOK-OIGRLLDHSA-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-4-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-4-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile (CID 166566951) is 3-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(8-phenanthren-4-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-4-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-4-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(-c4cccc5ccc6ccccc6c45)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-4-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile?

The InChIKey is FBXHFJVAZCVUOK-OIGRLLDHSA-N. The full InChI is InChI=1S/C76H42N6O/c1-78-71-73(79-59-32-11-4-23-48(59)49-24-5-12-33-60(49)79)58(44-77)74(80-61-34-13-6-25-50(61)51-26-7-14-35-62(51)80)76(75(71)81-63-36-15-8-27-52(63)53-28-9-16-37-64(53)81)82-65-38-19-31-55(54-30-18-21-46-41-40-45-20-2-3-22-47(45)68(46)54)69(65)57-42-43-67-70(72(57)82)56-29-10-17-39-66(56)83-67/h2-43H/i4D,5D,6D,7D,8D,9D,11D,12D,13D,14D,15D,16D,23D,24D,25D,26D,27D,28D,32D,33D,34D,35D,36D,37D.

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-4-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-4-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-4-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 166566951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).