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

C60H40N2SSi — CID 166588331

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

[3-[3-(4-dibenzothiophen-4-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane (PubChem CID 166588331) has the molecular formula C60H40N2SSi and a molecular weight of 849.15 g/mol. Its IUPAC name is [3-[3-(4-dibenzothiophen-4-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[3-(4-dibenzothiophen-4-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane
• PubChem CID: 166588331
• Molecular Formula: C60H40N2SSi
• Molecular Weight: 849.15 g/mol
• Exact Mass: 848.27
• IUPAC Name: [3-[3-(4-dibenzothiophen-4-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane
• SMILES: c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6c(-c7cccc8c7sc7ccccc78)cccc65)ccc43)c2)cc1
• InChI: InChI=1S/C60H40N2SSi/c1-4-20-43(21-5-1)64(44-22-6-2-7-23-44,45-24-8-3-9-25-45)46-26-16-19-41(39-46)61-54-33-13-10-27-47(54)53-40-42(37-38-56(53)61)62-55-34-14-11-29-52(55)59-49(30-18-35-57(59)62)51-32-17-31-50-48-28-12-15-36-58(48)63-60(50)51/h1-40H
• InChIKey: CQSYMLQFFZTDJP-UHFFFAOYSA-N
• XLogP: 13.29
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.15
LogP ≤ 5	13.29
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 [3-[3-(4-dibenzothiophen-4-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane?

The IUPAC name of [3-[3-(4-dibenzothiophen-4-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane (CID 166588331) is [3-[3-(4-dibenzothiophen-4-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane.

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

The canonical SMILES for [3-[3-(4-dibenzothiophen-4-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane is c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6c(-c7cccc8c7sc7ccccc78)cccc65)ccc43)c2)cc1.

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

The InChIKey is CQSYMLQFFZTDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2SSi/c1-4-20-43(21-5-1)64(44-22-6-2-7-23-44,45-24-8-3-9-25-45)46-26-16-19-41(39-46)61-54-33-13-10-27-47(54)53-40-42(37-38-56(53)61)62-55-34-14-11-29-52(55)59-49(30-18-35-57(59)62)51-32-17-31-50-48-28-12-15-36-58(48)63-60(50)51/h1-40H.

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

[3-[3-(4-dibenzothiophen-4-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane has a molecular weight of 849.15 g/mol, XLogP of 13.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(4-dibenzothiophen-4-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 166588331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).