5-[[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-cyclohepta-1,3,5-trien-1-yl-phenylsilyl]-2-carbazol-9-ylbenzonitrile

C57H36N4OSi — CID 177276892

About 5-[[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-cyclohepta-1,3,5-trien-1-yl-phenylsilyl]-2-carbazol-9-ylbenzonitrile

5-[[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-cyclohepta-1,3,5-trien-1-yl-phenylsilyl]-2-carbazol-9-ylbenzonitrile (PubChem CID 177276892) has the molecular formula C57H36N4OSi and a molecular weight of 821.03 g/mol. Its IUPAC name is 5-[[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-cyclohepta-1,3,5-trien-1-yl-phenylsilyl]-2-carbazol-9-ylbenzonitrile.

Molecular Properties

• Compound Name: 5-[[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-cyclohepta-1,3,5-trien-1-yl-phenylsilyl]-2-carbazol-9-ylbenzonitrile
• PubChem CID: 177276892
• Molecular Formula: C57H36N4OSi
• Molecular Weight: 821.03 g/mol
• Exact Mass: 820.27
• IUPAC Name: 5-[[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-cyclohepta-1,3,5-trien-1-yl-phenylsilyl]-2-carbazol-9-ylbenzonitrile
• SMILES: N#Cc1cc([Si](C2=CC=CC=CC2)(c2ccccc2)c2ccc(-n3c4ccccc4c4cc5c(cc43)oc3ccccc35)c(C#N)c2)ccc1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C57H36N4OSi/c58-36-38-32-42(28-30-50(38)60-52-24-12-8-20-44(52)45-21-9-13-25-53(45)60)63(41-18-6-3-7-19-41,40-16-4-1-2-5-17-40)43-29-31-51(39(33-43)37-59)61-54-26-14-10-22-46(54)48-34-49-47-23-11-15-27-56(47)62-57(49)35-55(48)61/h1-16,18-35H,17H2
• InChIKey: JFZWRDYYXCZIKX-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 70.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.03
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-cyclohepta-1,3,5-trien-1-yl-phenylsilyl]-2-carbazol-9-ylbenzonitrile?

The IUPAC name of 5-[[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-cyclohepta-1,3,5-trien-1-yl-phenylsilyl]-2-carbazol-9-ylbenzonitrile (CID 177276892) is 5-[[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-cyclohepta-1,3,5-trien-1-yl-phenylsilyl]-2-carbazol-9-ylbenzonitrile.

What is the SMILES notation for 5-[[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-cyclohepta-1,3,5-trien-1-yl-phenylsilyl]-2-carbazol-9-ylbenzonitrile?

The canonical SMILES for 5-[[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-cyclohepta-1,3,5-trien-1-yl-phenylsilyl]-2-carbazol-9-ylbenzonitrile is N#Cc1cc([Si](C2=CC=CC=CC2)(c2ccccc2)c2ccc(-n3c4ccccc4c4cc5c(cc43)oc3ccccc35)c(C#N)c2)ccc1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 5-[[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-cyclohepta-1,3,5-trien-1-yl-phenylsilyl]-2-carbazol-9-ylbenzonitrile?

The InChIKey is JFZWRDYYXCZIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4OSi/c58-36-38-32-42(28-30-50(38)60-52-24-12-8-20-44(52)45-21-9-13-25-53(45)60)63(41-18-6-3-7-19-41,40-16-4-1-2-5-17-40)43-29-31-51(39(33-43)37-59)61-54-26-14-10-22-46(54)48-34-49-47-23-11-15-27-56(47)62-57(49)35-55(48)61/h1-16,18-35H,17H2.

What are the key properties of 5-[[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-cyclohepta-1,3,5-trien-1-yl-phenylsilyl]-2-carbazol-9-ylbenzonitrile?

5-[[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-cyclohepta-1,3,5-trien-1-yl-phenylsilyl]-2-carbazol-9-ylbenzonitrile has a molecular weight of 821.03 g/mol, XLogP of 11.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-cyclohepta-1,3,5-trien-1-yl-phenylsilyl]-2-carbazol-9-ylbenzonitrile is sourced from PubChem (CID 177276892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).