2-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine

C48H34N2SSi — CID 154010703

About 2-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine

2-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine (PubChem CID 154010703) has the molecular formula C48H34N2SSi and a molecular weight of 698.97 g/mol. Its IUPAC name is 2-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine
• PubChem CID: 154010703
• Molecular Formula: C48H34N2SSi
• Molecular Weight: 698.97 g/mol
• Exact Mass: 698.22
• IUPAC Name: 2-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine
• SMILES: C[Si]1(C)c2ccccc2-c2c(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)c4)c3)nc21
• InChI: InChI=1S/C48H34N2SSi/c1-52(2)43-27-9-7-23-41(43)44-45(31-14-4-3-5-15-31)49-47(50-48(44)52)37-21-12-19-35(30-37)33-17-10-16-32(28-33)34-18-11-20-36(29-34)38-24-13-25-40-39-22-6-8-26-42(39)51-46(38)40/h3-30H,1-2H3
• InChIKey: PIPYLKQQMBKMLI-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.97
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine?

The IUPAC name of 2-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine (CID 154010703) is 2-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine.

What is the SMILES notation for 2-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine?

The canonical SMILES for 2-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine is C[Si]1(C)c2ccccc2-c2c(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)c4)c3)nc21.

What is the InChIKey of 2-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine?

The InChIKey is PIPYLKQQMBKMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N2SSi/c1-52(2)43-27-9-7-23-41(43)44-45(31-14-4-3-5-15-31)49-47(50-48(44)52)37-21-12-19-35(30-37)33-17-10-16-32(28-33)34-18-11-20-36(29-34)38-24-13-25-40-39-22-6-8-26-42(39)51-46(38)40/h3-30H,1-2H3.

What are the key properties of 2-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine?

2-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine has a molecular weight of 698.97 g/mol, XLogP of 11.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine is sourced from PubChem (CID 154010703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).