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

C78H44N6O — CID 166567135

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

3-isocyano-5-[10-(2-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-a]carbazol-12-yl]-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile (PubChem CID 166567135) has the molecular formula C78H44N6O and a molecular weight of 1105.40 g/mol. Its IUPAC name is 3-isocyano-5-[10-(2-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-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-[10-(2-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-a]carbazol-12-yl]-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile
• PubChem CID: 166567135
• Molecular Formula: C78H44N6O
• Molecular Weight: 1105.40 g/mol
• Exact Mass: 1104.51
• IUPAC Name: 3-isocyano-5-[10-(2-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-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])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(-n2c3cc(-c4ccccc4-c4cccc5ccccc45)ccc3c3ccc4oc5ccccc5c4c32)c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c1[N+]#[C-]
• InChI: InChI=1S/C78H44N6O/c1-80-73-75(81-63-34-13-6-26-53(63)54-27-7-14-35-64(54)81)62(46-79)76(82-65-36-15-8-28-55(65)56-29-9-16-37-66(56)82)78(77(73)83-67-38-17-10-30-57(67)58-31-11-18-39-68(58)83)84-69-45-48(50-24-4-5-25-51(50)52-33-20-22-47-21-2-3-23-49(47)52)41-42-59(69)60-43-44-71-72(74(60)84)61-32-12-19-40-70(61)85-71/h2-45H/i6D,7D,8D,9D,10D,11D,13D,14D,15D,16D,17D,18D,26D,27D,28D,29D,30D,31D,34D,35D,36D,37D,38D,39D
• InChIKey: VMECUNXSDYAADF-LGVMTYMVSA-N
• XLogP: 20.88
• TPSA: 61.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1105.40
LogP ≤ 5	20.88
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-isocyano-5-[10-(2-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-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-[10-(2-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-a]carbazol-12-yl]-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile (CID 166567135) is 3-isocyano-5-[10-(2-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-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-[10-(2-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-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-[10-(2-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-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])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(-n2c3cc(-c4ccccc4-c4cccc5ccccc45)ccc3c3ccc4oc5ccccc5c4c32)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-5-[10-(2-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-a]carbazol-12-yl]-2,4,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile?

The InChIKey is VMECUNXSDYAADF-LGVMTYMVSA-N. The full InChI is InChI=1S/C78H44N6O/c1-80-73-75(81-63-34-13-6-26-53(63)54-27-7-14-35-64(54)81)62(46-79)76(82-65-36-15-8-28-55(65)56-29-9-16-37-66(56)82)78(77(73)83-67-38-17-10-30-57(67)58-31-11-18-39-68(58)83)84-69-45-48(50-24-4-5-25-51(50)52-33-20-22-47-21-2-3-23-49(47)52)41-42-59(69)60-43-44-71-72(74(60)84)61-32-12-19-40-70(61)85-71/h2-45H/i6D,7D,8D,9D,10D,11D,13D,14D,15D,16D,17D,18D,26D,27D,28D,29D,30D,31D,34D,35D,36D,37D,38D,39D.

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

3-isocyano-5-[10-(2-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-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 1105.40 g/mol, XLogP of 20.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-isocyano-5-[10-(2-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-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 166567135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).