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

C72H50N2Si2 — CID 166589033

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

[4-[1-[3-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane (PubChem CID 166589033) has the molecular formula C72H50N2Si2 and a molecular weight of 999.38 g/mol. Its IUPAC name is [4-[1-[3-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [4-[1-[3-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane
• PubChem CID: 166589033
• Molecular Formula: C72H50N2Si2
• Molecular Weight: 999.38 g/mol
• Exact Mass: 998.35
• IUPAC Name: [4-[1-[3-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane
• SMILES: c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc(-n3c4ccccc4c4cccc(-n5c6ccccc6c6cc(-c7ccc8c(c7)[Si](c7ccccc7)(c7ccccc7)c7ccccc7-8)ccc65)c43)cc2)cc1
• InChI: InChI=1S/C72H50N2Si2/c1-6-23-54(24-7-1)75(55-25-8-2-9-26-55,56-27-10-3-11-28-56)59-45-43-53(44-46-59)73-66-37-19-16-33-60(66)64-36-22-39-69(72(64)73)74-67-38-20-17-34-61(67)65-49-51(42-48-68(65)74)52-41-47-63-62-35-18-21-40-70(62)76(71(63)50-52,57-29-12-4-13-30-57)58-31-14-5-15-32-58/h1-50H
• InChIKey: XGTBABVIXUXFRF-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-[3-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane?

The IUPAC name of [4-[1-[3-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane (CID 166589033) is [4-[1-[3-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane.

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

The canonical SMILES for [4-[1-[3-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane is c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc(-n3c4ccccc4c4cccc(-n5c6ccccc6c6cc(-c7ccc8c(c7)[Si](c7ccccc7)(c7ccccc7)c7ccccc7-8)ccc65)c43)cc2)cc1.

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

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

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

[4-[1-[3-(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 [4-[1-[3-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 166589033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).