2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile

C63H36N6O — CID 156680410

About 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile

2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile (PubChem CID 156680410) has the molecular formula C63H36N6O and a molecular weight of 893.02 g/mol. Its IUPAC name is 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile.

Molecular Properties

• Compound Name: 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
• PubChem CID: 156680410
• Molecular Formula: C63H36N6O
• Molecular Weight: 893.02 g/mol
• Exact Mass: 892.30
• IUPAC Name: 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
• SMILES: [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccc(C)cc2c2ccc3oc4ccccc4c3c21
• InChI: InChI=1S/C63H36N6O/c1-37-31-33-54-46(35-37)44-32-34-56-57(45-23-9-16-30-55(45)70-56)59(44)69(54)60-47(36-64)61(66-48-24-10-3-17-38(48)39-18-4-11-25-49(39)66)63(68-52-28-14-7-21-42(52)43-22-8-15-29-53(43)68)62(58(60)65-2)67-50-26-12-5-19-40(50)41-20-6-13-27-51(41)67/h3-35H,1H3
• InChIKey: MNYCQEVTCAVIIP-UHFFFAOYSA-N
• XLogP: 16.71
• TPSA: 61.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.02
LogP ≤ 5	16.71
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 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile?

The IUPAC name of 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile (CID 156680410) is 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile.

What is the SMILES notation for 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile?

The canonical SMILES for 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile is [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccc(C)cc2c2ccc3oc4ccccc4c3c21.

What is the InChIKey of 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile?

The InChIKey is MNYCQEVTCAVIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H36N6O/c1-37-31-33-54-46(35-37)44-32-34-56-57(45-23-9-16-30-55(45)70-56)59(44)69(54)60-47(36-64)61(66-48-24-10-3-17-38(48)39-18-4-11-25-49(39)66)63(68-52-28-14-7-21-42(52)43-22-8-15-29-53(43)68)62(58(60)65-2)67-50-26-12-5-19-40(50)41-20-6-13-27-51(41)67/h3-35H,1H3.

What are the key properties of 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile?

2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile has a molecular weight of 893.02 g/mol, XLogP of 16.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 156680410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).