2,4,6-tri(carbazol-9-yl)-3-isocyano-5-[10-(2-trimethylsilylphenyl)-[1]benzofuro[3,2-a]carbazol-12-yl]benzonitrile

C71H46N6OSi — CID 166567045

About 2,4,6-tri(carbazol-9-yl)-3-isocyano-5-[10-(2-trimethylsilylphenyl)-[1]benzofuro[3,2-a]carbazol-12-yl]benzonitrile

2,4,6-tri(carbazol-9-yl)-3-isocyano-5-[10-(2-trimethylsilylphenyl)-[1]benzofuro[3,2-a]carbazol-12-yl]benzonitrile (PubChem CID 166567045) has the molecular formula C71H46N6OSi and a molecular weight of 1027.28 g/mol. Its IUPAC name is 2,4,6-tri(carbazol-9-yl)-3-isocyano-5-[10-(2-trimethylsilylphenyl)-[1]benzofuro[3,2-a]carbazol-12-yl]benzonitrile.

Molecular Properties

• Compound Name: 2,4,6-tri(carbazol-9-yl)-3-isocyano-5-[10-(2-trimethylsilylphenyl)-[1]benzofuro[3,2-a]carbazol-12-yl]benzonitrile
• PubChem CID: 166567045
• Molecular Formula: C71H46N6OSi
• Molecular Weight: 1027.28 g/mol
• Exact Mass: 1026.35
• IUPAC Name: 2,4,6-tri(carbazol-9-yl)-3-isocyano-5-[10-(2-trimethylsilylphenyl)-[1]benzofuro[3,2-a]carbazol-12-yl]benzonitrile
• SMILES: [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3cc(-c4ccccc4[Si](C)(C)C)ccc3c3ccc4oc5ccccc5c4c32)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C71H46N6OSi/c1-73-66-68(74-55-29-13-5-22-45(55)46-23-6-14-30-56(46)74)54(42-72)69(75-57-31-15-7-24-47(57)48-25-8-16-32-58(48)75)71(70(66)76-59-33-17-9-26-49(59)50-27-10-18-34-60(50)76)77-61-41-43(44-21-12-20-36-64(44)79(2,3)4)37-38-51(61)52-39-40-63-65(67(52)77)53-28-11-19-35-62(53)78-63/h5-41H,2-4H3
• InChIKey: RFQDLFVLDDBAKM-UHFFFAOYSA-N
• XLogP: 18.61
• TPSA: 61.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.28
LogP ≤ 5	18.61
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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tri(carbazol-9-yl)-3-isocyano-5-[10-(2-trimethylsilylphenyl)-[1]benzofuro[3,2-a]carbazol-12-yl]benzonitrile?

The IUPAC name of 2,4,6-tri(carbazol-9-yl)-3-isocyano-5-[10-(2-trimethylsilylphenyl)-[1]benzofuro[3,2-a]carbazol-12-yl]benzonitrile (CID 166567045) is 2,4,6-tri(carbazol-9-yl)-3-isocyano-5-[10-(2-trimethylsilylphenyl)-[1]benzofuro[3,2-a]carbazol-12-yl]benzonitrile.

What is the SMILES notation for 2,4,6-tri(carbazol-9-yl)-3-isocyano-5-[10-(2-trimethylsilylphenyl)-[1]benzofuro[3,2-a]carbazol-12-yl]benzonitrile?

The canonical SMILES for 2,4,6-tri(carbazol-9-yl)-3-isocyano-5-[10-(2-trimethylsilylphenyl)-[1]benzofuro[3,2-a]carbazol-12-yl]benzonitrile is [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3cc(-c4ccccc4[Si](C)(C)C)ccc3c3ccc4oc5ccccc5c4c32)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 2,4,6-tri(carbazol-9-yl)-3-isocyano-5-[10-(2-trimethylsilylphenyl)-[1]benzofuro[3,2-a]carbazol-12-yl]benzonitrile?

The InChIKey is RFQDLFVLDDBAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H46N6OSi/c1-73-66-68(74-55-29-13-5-22-45(55)46-23-6-14-30-56(46)74)54(42-72)69(75-57-31-15-7-24-47(57)48-25-8-16-32-58(48)75)71(70(66)76-59-33-17-9-26-49(59)50-27-10-18-34-60(50)76)77-61-41-43(44-21-12-20-36-64(44)79(2,3)4)37-38-51(61)52-39-40-63-65(67(52)77)53-28-11-19-35-62(53)78-63/h5-41H,2-4H3.

What are the key properties of 2,4,6-tri(carbazol-9-yl)-3-isocyano-5-[10-(2-trimethylsilylphenyl)-[1]benzofuro[3,2-a]carbazol-12-yl]benzonitrile?

2,4,6-tri(carbazol-9-yl)-3-isocyano-5-[10-(2-trimethylsilylphenyl)-[1]benzofuro[3,2-a]carbazol-12-yl]benzonitrile has a molecular weight of 1027.28 g/mol, XLogP of 18.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,6-tri(carbazol-9-yl)-3-isocyano-5-[10-(2-trimethylsilylphenyl)-[1]benzofuro[3,2-a]carbazol-12-yl]benzonitrile is sourced from PubChem (CID 166567045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).