[6-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-4-yl]-triphenylsilane

C₅₄H₃₆N₂SSi — CID 171416886

About [6-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-4-yl]-triphenylsilane

[6-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-4-yl]-triphenylsilane (PubChem CID 171416886) has the molecular formula C₅₄H₃₆N₂SSi and a molecular weight of 773.05 g/mol. Its IUPAC name is [6-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-4-yl]-triphenylsilane.

Molecular Properties

• Compound Name: [6-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-4-yl]-triphenylsilane
• PubChem CID: 171416886
• Molecular Formula: C₅₄H₃₆N₂SSi
• Molecular Weight: 773.05 g/mol
• Exact Mass: 772.24
• IUPAC Name: [6-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-4-yl]-triphenylsilane
• SMILES: c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc3c2sc2c(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cccc23)cc1
• InChI: InChI=1S/C54H36N2SSi/c1-4-18-38(19-5-1)58(39-20-6-2-7-21-39,40-22-8-3-9-23-40)52-33-17-28-45-44-27-16-32-51(53(44)57-54(45)52)56-49-31-15-12-26-43(49)46-36-37(34-35-50(46)56)55-47-29-13-10-24-41(47)42-25-11-14-30-48(42)55/h1-36H
• InChIKey: NIZNKHLCWPTKFC-UHFFFAOYSA-N
• XLogP: 11.63
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.05
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 [6-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-4-yl]-triphenylsilane?

The IUPAC name of [6-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-4-yl]-triphenylsilane (CID 171416886) is [6-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-4-yl]-triphenylsilane.

What is the SMILES notation for [6-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-4-yl]-triphenylsilane?

The canonical SMILES for [6-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-4-yl]-triphenylsilane is c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc3c2sc2c(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cccc23)cc1.

What is the InChIKey of [6-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-4-yl]-triphenylsilane?

The InChIKey is NIZNKHLCWPTKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2SSi/c1-4-18-38(19-5-1)58(39-20-6-2-7-21-39,40-22-8-3-9-23-40)52-33-17-28-45-44-27-16-32-51(53(44)57-54(45)52)56-49-31-15-12-26-43(49)46-36-37(34-35-50(46)56)55-47-29-13-10-24-41(47)42-25-11-14-30-48(42)55/h1-36H.

What are the key properties of [6-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-4-yl]-triphenylsilane?

[6-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-4-yl]-triphenylsilane has a molecular weight of 773.05 g/mol, XLogP of 11.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-4-yl]-triphenylsilane is sourced from PubChem (CID 171416886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171416886 — identifiers, structure, computed properties (public domain)

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