[4-[1-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane

C72H50N2Si2 — CID 166588926

About [4-[1-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane

[4-[1-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane (PubChem CID 166588926) has the molecular formula C72H50N2Si2 and a molecular weight of 999.38 g/mol. Its IUPAC name is [4-[1-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [4-[1-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane
• PubChem CID: 166588926
• Molecular Formula: C72H50N2Si2
• Molecular Weight: 999.38 g/mol
• Exact Mass: 998.35
• IUPAC Name: [4-[1-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane
• SMILES: c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc(-n3c4ccccc4c4cccc(-n5c6ccccc6c6c(-c7ccc8c(c7)-c7ccccc7[Si]8(c7ccccc7)c7ccccc7)cccc65)c43)cc2)cc1
• InChI: InChI=1S/C72H50N2Si2/c1-6-24-53(25-7-1)75(54-26-8-2-9-27-54,55-28-10-3-11-29-55)58-47-45-52(46-48-58)73-65-39-19-16-34-60(65)62-38-23-42-68(72(62)73)74-66-40-20-17-36-63(66)71-59(37-22-41-67(71)74)51-44-49-70-64(50-51)61-35-18-21-43-69(61)76(70,56-30-12-4-13-31-56)57-32-14-5-15-33-57/h1-50H
• InChIKey: VUINKOFSFYNRBE-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.38
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 [4-[1-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane?

The IUPAC name of [4-[1-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane (CID 166588926) is [4-[1-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [4-[1-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane?

The canonical SMILES for [4-[1-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane is c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc(-n3c4ccccc4c4cccc(-n5c6ccccc6c6c(-c7ccc8c(c7)-c7ccccc7[Si]8(c7ccccc7)c7ccccc7)cccc65)c43)cc2)cc1.

What is the InChIKey of [4-[1-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane?

The InChIKey is VUINKOFSFYNRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H50N2Si2/c1-6-24-53(25-7-1)75(54-26-8-2-9-27-54,55-28-10-3-11-29-55)58-47-45-52(46-48-58)73-65-39-19-16-34-60(65)62-38-23-42-68(72(62)73)74-66-40-20-17-36-63(66)71-59(37-22-41-67(71)74)51-44-49-70-64(50-51)61-35-18-21-43-69(61)76(70,56-30-12-4-13-31-56)57-32-14-5-15-33-57/h1-50H.

What are the key properties of [4-[1-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane?

[4-[1-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane has a molecular weight of 999.38 g/mol, XLogP of 12.28, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 166588926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).