2-(4-dibenzothiophen-2-ylphenyl)-9-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-1,10-phenanthroline

C54H34N2SSi — CID 90050302

About 2-(4-dibenzothiophen-2-ylphenyl)-9-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-1,10-phenanthroline

2-(4-dibenzothiophen-2-ylphenyl)-9-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-1,10-phenanthroline (PubChem CID 90050302) has the molecular formula C54H34N2SSi and a molecular weight of 771.03 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-2-ylphenyl)-9-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-(4-dibenzothiophen-2-ylphenyl)-9-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-1,10-phenanthroline
• PubChem CID: 90050302
• Molecular Formula: C54H34N2SSi
• Molecular Weight: 771.03 g/mol
• Exact Mass: 770.22
• IUPAC Name: 2-(4-dibenzothiophen-2-ylphenyl)-9-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-1,10-phenanthroline
• SMILES: c1ccc([Si]2(c3ccccc3)c3ccccc3-c3ccc(-c4ccc5ccc6ccc(-c7ccc(-c8ccc9sc%10ccccc%10c9c8)cc7)nc6c5n4)cc32)cc1
• InChI: InChI=1S/C54H34N2SSi/c1-3-11-41(12-4-1)58(42-13-5-2-6-14-42)51-18-10-8-16-44(51)45-29-25-40(34-52(45)58)48-31-27-38-24-23-37-26-30-47(55-53(37)54(38)56-48)36-21-19-35(20-22-36)39-28-32-50-46(33-39)43-15-7-9-17-49(43)57-50/h1-34H
• InChIKey: WGUQVDOMPJZGLP-UHFFFAOYSA-N
• XLogP: 11.51
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.03
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzothiophen-2-ylphenyl)-9-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-1,10-phenanthroline?

The IUPAC name of 2-(4-dibenzothiophen-2-ylphenyl)-9-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-1,10-phenanthroline (CID 90050302) is 2-(4-dibenzothiophen-2-ylphenyl)-9-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-1,10-phenanthroline.

What is the SMILES notation for 2-(4-dibenzothiophen-2-ylphenyl)-9-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-1,10-phenanthroline?

The canonical SMILES for 2-(4-dibenzothiophen-2-ylphenyl)-9-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-1,10-phenanthroline is c1ccc([Si]2(c3ccccc3)c3ccccc3-c3ccc(-c4ccc5ccc6ccc(-c7ccc(-c8ccc9sc%10ccccc%10c9c8)cc7)nc6c5n4)cc32)cc1.

What is the InChIKey of 2-(4-dibenzothiophen-2-ylphenyl)-9-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-1,10-phenanthroline?

The InChIKey is WGUQVDOMPJZGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2SSi/c1-3-11-41(12-4-1)58(42-13-5-2-6-14-42)51-18-10-8-16-44(51)45-29-25-40(34-52(45)58)48-31-27-38-24-23-37-26-30-47(55-53(37)54(38)56-48)36-21-19-35(20-22-36)39-28-32-50-46(33-39)43-15-7-9-17-49(43)57-50/h1-34H.

What are the key properties of 2-(4-dibenzothiophen-2-ylphenyl)-9-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-1,10-phenanthroline?

2-(4-dibenzothiophen-2-ylphenyl)-9-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-1,10-phenanthroline has a molecular weight of 771.03 g/mol, XLogP of 11.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-dibenzothiophen-2-ylphenyl)-9-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-1,10-phenanthroline is sourced from PubChem (CID 90050302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).