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

C76H42N6O — CID 166567026

About 3-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(8-phenanthren-1-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-1-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile (PubChem CID 166567026) 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-1-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-1-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
• PubChem CID: 166567026
• 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-1-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(-c4cccc5c4ccc4ccccc45)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(79-60-32-11-4-22-50(60)51-23-5-12-33-61(51)79)59(44-77)74(80-62-34-13-6-24-52(62)53-25-7-14-35-63(53)80)76(75(71)81-64-36-15-8-26-54(64)55-27-9-16-37-65(55)81)82-66-38-19-31-56(48-30-18-29-47-46-21-3-2-20-45(46)40-41-49(47)48)69(66)58-42-43-68-70(72(58)82)57-28-10-17-39-67(57)83-68/h2-43H/i4D,5D,6D,7D,8D,9D,11D,12D,13D,14D,15D,16D,22D,23D,24D,25D,26D,27D,32D,33D,34D,35D,36D,37D
• InChIKey: KTQOVRPTPJQAQC-KOFMYBSESA-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-1-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-1-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile (CID 166567026) is 3-isocyano-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(8-phenanthren-1-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-1-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-1-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(-c4cccc5c4ccc4ccccc45)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-1-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile?

The InChIKey is KTQOVRPTPJQAQC-KOFMYBSESA-N. The full InChI is InChI=1S/C76H42N6O/c1-78-71-73(79-60-32-11-4-22-50(60)51-23-5-12-33-61(51)79)59(44-77)74(80-62-34-13-6-24-52(62)53-25-7-14-35-63(53)80)76(75(71)81-64-36-15-8-26-54(64)55-27-9-16-37-65(55)81)82-66-38-19-31-56(48-30-18-29-47-46-21-3-2-20-45(46)40-41-49(47)48)69(66)58-42-43-68-70(72(58)82)57-28-10-17-39-67(57)83-68/h2-43H/i4D,5D,6D,7D,8D,9D,11D,12D,13D,14D,15D,16D,22D,23D,24D,25D,26D,27D,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-1-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-1-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-1-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 166567026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).