2,5-di(carbazol-9-yl)-3-isocyano-4,6-bis(10-methyl-[1]benzofuro[2,3-b]carbazol-7-yl)benzonitrile

C70H40N6O2 — CID 156680222

About 2,5-di(carbazol-9-yl)-3-isocyano-4,6-bis(10-methyl-[1]benzofuro[2,3-b]carbazol-7-yl)benzonitrile

2,5-di(carbazol-9-yl)-3-isocyano-4,6-bis(10-methyl-[1]benzofuro[2,3-b]carbazol-7-yl)benzonitrile (PubChem CID 156680222) has the molecular formula C70H40N6O2 and a molecular weight of 997.13 g/mol. Its IUPAC name is 2,5-di(carbazol-9-yl)-3-isocyano-4,6-bis(10-methyl-[1]benzofuro[2,3-b]carbazol-7-yl)benzonitrile.

Molecular Properties

• Compound Name: 2,5-di(carbazol-9-yl)-3-isocyano-4,6-bis(10-methyl-[1]benzofuro[2,3-b]carbazol-7-yl)benzonitrile
• PubChem CID: 156680222
• Molecular Formula: C70H40N6O2
• Molecular Weight: 997.13 g/mol
• Exact Mass: 996.32
• IUPAC Name: 2,5-di(carbazol-9-yl)-3-isocyano-4,6-bis(10-methyl-[1]benzofuro[2,3-b]carbazol-7-yl)benzonitrile
• SMILES: [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccc(C)cc3c3cc4c(cc32)oc2ccccc24)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccc(C)cc2c2cc3c(cc21)oc1ccccc13
• InChI: InChI=1S/C70H40N6O2/c1-39-28-30-58-47(32-39)49-34-51-45-20-8-14-26-62(45)77-64(51)36-60(49)75(58)68-53(38-71)67(73-54-22-10-4-16-41(54)42-17-5-11-23-55(42)73)66(72-3)69(70(68)74-56-24-12-6-18-43(56)44-19-7-13-25-57(44)74)76-59-31-29-40(2)33-48(59)50-35-52-46-21-9-15-27-63(46)78-65(52)37-61(50)76/h4-37H,1-2H3
• InChIKey: NKYMOZIGYSBVBS-UHFFFAOYSA-N
• XLogP: 18.91
• TPSA: 74.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.13
LogP ≤ 5	18.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-di(carbazol-9-yl)-3-isocyano-4,6-bis(10-methyl-[1]benzofuro[2,3-b]carbazol-7-yl)benzonitrile?

The IUPAC name of 2,5-di(carbazol-9-yl)-3-isocyano-4,6-bis(10-methyl-[1]benzofuro[2,3-b]carbazol-7-yl)benzonitrile (CID 156680222) is 2,5-di(carbazol-9-yl)-3-isocyano-4,6-bis(10-methyl-[1]benzofuro[2,3-b]carbazol-7-yl)benzonitrile.

What is the SMILES notation for 2,5-di(carbazol-9-yl)-3-isocyano-4,6-bis(10-methyl-[1]benzofuro[2,3-b]carbazol-7-yl)benzonitrile?

The canonical SMILES for 2,5-di(carbazol-9-yl)-3-isocyano-4,6-bis(10-methyl-[1]benzofuro[2,3-b]carbazol-7-yl)benzonitrile is [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccc(C)cc3c3cc4c(cc32)oc2ccccc24)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccc(C)cc2c2cc3c(cc21)oc1ccccc13.

What is the InChIKey of 2,5-di(carbazol-9-yl)-3-isocyano-4,6-bis(10-methyl-[1]benzofuro[2,3-b]carbazol-7-yl)benzonitrile?

The InChIKey is NKYMOZIGYSBVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H40N6O2/c1-39-28-30-58-47(32-39)49-34-51-45-20-8-14-26-62(45)77-64(51)36-60(49)75(58)68-53(38-71)67(73-54-22-10-4-16-41(54)42-17-5-11-23-55(42)73)66(72-3)69(70(68)74-56-24-12-6-18-43(56)44-19-7-13-25-57(44)74)76-59-31-29-40(2)33-48(59)50-35-52-46-21-9-15-27-63(46)78-65(52)37-61(50)76/h4-37H,1-2H3.

What are the key properties of 2,5-di(carbazol-9-yl)-3-isocyano-4,6-bis(10-methyl-[1]benzofuro[2,3-b]carbazol-7-yl)benzonitrile?

2,5-di(carbazol-9-yl)-3-isocyano-4,6-bis(10-methyl-[1]benzofuro[2,3-b]carbazol-7-yl)benzonitrile has a molecular weight of 997.13 g/mol, XLogP of 18.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-di(carbazol-9-yl)-3-isocyano-4,6-bis(10-methyl-[1]benzofuro[2,3-b]carbazol-7-yl)benzonitrile is sourced from PubChem (CID 156680222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).