3-[[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-(4-carbazol-9-ylphenyl)-(3-methylphenyl)silyl]benzonitrile

C56H37N3OSi — CID 163608508

About 3-[[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-(4-carbazol-9-ylphenyl)-(3-methylphenyl)silyl]benzonitrile

3-[[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-(4-carbazol-9-ylphenyl)-(3-methylphenyl)silyl]benzonitrile (PubChem CID 163608508) has the molecular formula C56H37N3OSi and a molecular weight of 796.02 g/mol. Its IUPAC name is 3-[[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-(4-carbazol-9-ylphenyl)-(3-methylphenyl)silyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-(4-carbazol-9-ylphenyl)-(3-methylphenyl)silyl]benzonitrile
• PubChem CID: 163608508
• Molecular Formula: C56H37N3OSi
• Molecular Weight: 796.02 g/mol
• Exact Mass: 795.27
• IUPAC Name: 3-[[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-(4-carbazol-9-ylphenyl)-(3-methylphenyl)silyl]benzonitrile
• SMILES: Cc1cccc([Si](c2ccc(-n3c4ccccc4c4ccccc43)cc2)(c2cccc(C#N)c2)c2cccc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)c2)c1
• InChI: InChI=1S/C56H37N3OSi/c1-37-13-10-16-42(31-37)61(43-17-11-14-38(32-43)36-57,41-29-27-39(28-30-41)58-51-23-6-2-19-45(51)46-20-3-7-24-52(46)58)44-18-12-15-40(33-44)59-53-25-8-4-21-47(53)49-35-56-50(34-54(49)59)48-22-5-9-26-55(48)60-56/h2-35H,1H3
• InChIKey: HDWYLCJBAYYOKQ-UHFFFAOYSA-N
• XLogP: 11.34
• TPSA: 46.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.02
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 3-[[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-(4-carbazol-9-ylphenyl)-(3-methylphenyl)silyl]benzonitrile?

The IUPAC name of 3-[[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-(4-carbazol-9-ylphenyl)-(3-methylphenyl)silyl]benzonitrile (CID 163608508) is 3-[[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-(4-carbazol-9-ylphenyl)-(3-methylphenyl)silyl]benzonitrile.

What is the SMILES notation for 3-[[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-(4-carbazol-9-ylphenyl)-(3-methylphenyl)silyl]benzonitrile?

The canonical SMILES for 3-[[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-(4-carbazol-9-ylphenyl)-(3-methylphenyl)silyl]benzonitrile is Cc1cccc([Si](c2ccc(-n3c4ccccc4c4ccccc43)cc2)(c2cccc(C#N)c2)c2cccc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)c2)c1.

What is the InChIKey of 3-[[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-(4-carbazol-9-ylphenyl)-(3-methylphenyl)silyl]benzonitrile?

The InChIKey is HDWYLCJBAYYOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37N3OSi/c1-37-13-10-16-42(31-37)61(43-17-11-14-38(32-43)36-57,41-29-27-39(28-30-41)58-51-23-6-2-19-45(51)46-20-3-7-24-52(46)58)44-18-12-15-40(33-44)59-53-25-8-4-21-47(53)49-35-56-50(34-54(49)59)48-22-5-9-26-55(48)60-56/h2-35H,1H3.

What are the key properties of 3-[[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-(4-carbazol-9-ylphenyl)-(3-methylphenyl)silyl]benzonitrile?

3-[[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-(4-carbazol-9-ylphenyl)-(3-methylphenyl)silyl]benzonitrile has a molecular weight of 796.02 g/mol, XLogP of 11.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-(4-carbazol-9-ylphenyl)-(3-methylphenyl)silyl]benzonitrile is sourced from PubChem (CID 163608508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).