[2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-triphenylsilane

C49H33N3SSi — CID 166569865

About [2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-triphenylsilane

[2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-triphenylsilane (PubChem CID 166569865) has the molecular formula C49H33N3SSi and a molecular weight of 723.98 g/mol. Its IUPAC name is [2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-triphenylsilane
• PubChem CID: 166569865
• Molecular Formula: C49H33N3SSi
• Molecular Weight: 723.98 g/mol
• Exact Mass: 723.22
• IUPAC Name: [2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-triphenylsilane
• SMILES: c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2-c2nc(-c3ccc4ccccc4c3)nc(-c3ccc4sc5ccccc5c4c3)n2)cc1
• InChI: InChI=1S/C49H33N3SSi/c1-4-18-38(19-5-1)54(39-20-6-2-7-21-39,40-22-8-3-9-23-40)46-27-15-13-25-42(46)49-51-47(36-29-28-34-16-10-11-17-35(34)32-36)50-48(52-49)37-30-31-45-43(33-37)41-24-12-14-26-44(41)53-45/h1-33H
• InChIKey: QXDBIKHRCXCBEV-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.98
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 [2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-triphenylsilane?

The IUPAC name of [2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-triphenylsilane (CID 166569865) is [2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-triphenylsilane.

What is the SMILES notation for [2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-triphenylsilane?

The canonical SMILES for [2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-triphenylsilane is c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2-c2nc(-c3ccc4ccccc4c3)nc(-c3ccc4sc5ccccc5c4c3)n2)cc1.

What is the InChIKey of [2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-triphenylsilane?

The InChIKey is QXDBIKHRCXCBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3SSi/c1-4-18-38(19-5-1)54(39-20-6-2-7-21-39,40-22-8-3-9-23-40)46-27-15-13-25-42(46)49-51-47(36-29-28-34-16-10-11-17-35(34)32-36)50-48(52-49)37-30-31-45-43(33-37)41-24-12-14-26-44(41)53-45/h1-33H.

What are the key properties of [2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-triphenylsilane?

[2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-triphenylsilane has a molecular weight of 723.98 g/mol, XLogP of 9.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-triphenylsilane is sourced from PubChem (CID 166569865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).