[3-[4-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane

C72H50N2Si2 — CID 166589022

About [3-[4-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane

[3-[4-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane (PubChem CID 166589022) has the molecular formula C72H50N2Si2 and a molecular weight of 999.38 g/mol. Its IUPAC name is [3-[4-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[4-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane
• PubChem CID: 166589022
• Molecular Formula: C72H50N2Si2
• Molecular Weight: 999.38 g/mol
• Exact Mass: 998.35
• IUPAC Name: [3-[4-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane
• SMILES: c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-n3c4ccccc4c4c(-n5c6ccccc6c6c(-c7ccc8c(c7)[Si](c7ccccc7)(c7ccccc7)c7ccccc7-8)cccc65)cccc43)c2)cc1
• InChI: InChI=1S/C72H50N2Si2/c1-6-26-53(27-7-1)75(54-28-8-2-9-29-54,55-30-10-3-11-31-55)58-36-22-25-52(50-58)73-64-41-19-17-39-63(64)72-67(73)44-24-45-68(72)74-65-42-20-16-38-62(65)71-59(40-23-43-66(71)74)51-47-48-61-60-37-18-21-46-69(60)76(70(61)49-51,56-32-12-4-13-33-56)57-34-14-5-15-35-57/h1-50H
• InChIKey: OYVPEKWVXGSWJS-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 [3-[4-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane?

The IUPAC name of [3-[4-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane (CID 166589022) is [3-[4-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [3-[4-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane?

The canonical SMILES for [3-[4-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane is c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-n3c4ccccc4c4c(-n5c6ccccc6c6c(-c7ccc8c(c7)[Si](c7ccccc7)(c7ccccc7)c7ccccc7-8)cccc65)cccc43)c2)cc1.

What is the InChIKey of [3-[4-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane?

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

What are the key properties of [3-[4-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane?

[3-[4-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-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 [3-[4-[4-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 166589022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).