[3-[4-(2-dibenzothiophen-4-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane

C60H40N2SSi — CID 166588373

About [3-[4-(2-dibenzothiophen-4-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane

[3-[4-(2-dibenzothiophen-4-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane (PubChem CID 166588373) has the molecular formula C60H40N2SSi and a molecular weight of 849.15 g/mol. Its IUPAC name is [3-[4-(2-dibenzothiophen-4-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[4-(2-dibenzothiophen-4-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane
• PubChem CID: 166588373
• Molecular Formula: C60H40N2SSi
• Molecular Weight: 849.15 g/mol
• Exact Mass: 848.27
• IUPAC Name: [3-[4-(2-dibenzothiophen-4-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane
• SMILES: c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-n3c4ccccc4c4c(-n5c6ccccc6c6ccc(-c7cccc8c7sc7ccccc78)cc65)cccc43)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)46-26-16-19-42(40-46)61-54-33-14-11-29-52(54)59-55(61)34-18-35-56(59)62-53-32-13-10-27-48(53)49-38-37-41(39-57(49)62)47-30-17-31-51-50-28-12-15-36-58(50)63-60(47)51/h1-40H
• InChIKey: JNMBHAPANXRSMZ-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-[4-(2-dibenzothiophen-4-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane?

The IUPAC name of [3-[4-(2-dibenzothiophen-4-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane (CID 166588373) is [3-[4-(2-dibenzothiophen-4-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [3-[4-(2-dibenzothiophen-4-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane?

The canonical SMILES for [3-[4-(2-dibenzothiophen-4-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane is c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-n3c4ccccc4c4c(-n5c6ccccc6c6ccc(-c7cccc8c7sc7ccccc78)cc65)cccc43)c2)cc1.

What is the InChIKey of [3-[4-(2-dibenzothiophen-4-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane?

The InChIKey is JNMBHAPANXRSMZ-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)46-26-16-19-42(40-46)61-54-33-14-11-29-52(54)59-55(61)34-18-35-56(59)62-53-32-13-10-27-48(53)49-38-37-41(39-57(49)62)47-30-17-31-51-50-28-12-15-36-58(50)63-60(47)51/h1-40H.

What are the key properties of [3-[4-(2-dibenzothiophen-4-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane?

[3-[4-(2-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-[4-(2-dibenzothiophen-4-ylcarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 166588373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).