2-[3-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine

C54H40N2Si — CID 140763872

About 2-[3-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine

2-[3-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine (PubChem CID 140763872) has the molecular formula C54H40N2Si and a molecular weight of 745.01 g/mol. Its IUPAC name is 2-[3-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[3-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine
• PubChem CID: 140763872
• Molecular Formula: C54H40N2Si
• Molecular Weight: 745.01 g/mol
• Exact Mass: 744.30
• IUPAC Name: 2-[3-[3-[3-(3,5-diphenylphenyl)phenyl]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(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c5)c4)c3)nc21
• InChI: InChI=1S/C54H40N2Si/c1-57(2)50-30-13-12-29-49(50)51-52(39-21-10-5-11-22-39)55-53(56-54(51)57)45-28-16-26-43(33-45)41-24-14-23-40(31-41)42-25-15-27-44(32-42)48-35-46(37-17-6-3-7-18-37)34-47(36-48)38-19-8-4-9-20-38/h3-36H,1-2H3
• InChIKey: DEZMQKQLZXUSDI-UHFFFAOYSA-N
• XLogP: 12.95
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.01
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine?

The IUPAC name of 2-[3-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine (CID 140763872) is 2-[3-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine.

What is the SMILES notation for 2-[3-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine?

The canonical SMILES for 2-[3-[3-[3-(3,5-diphenylphenyl)phenyl]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(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c5)c4)c3)nc21.

What is the InChIKey of 2-[3-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine?

The InChIKey is DEZMQKQLZXUSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2Si/c1-57(2)50-30-13-12-29-49(50)51-52(39-21-10-5-11-22-39)55-53(56-54(51)57)45-28-16-26-43(33-45)41-24-14-23-40(31-41)42-25-15-27-44(32-42)48-35-46(37-17-6-3-7-18-37)34-47(36-48)38-19-8-4-9-20-38/h3-36H,1-2H3.

What are the key properties of 2-[3-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine?

2-[3-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine has a molecular weight of 745.01 g/mol, XLogP of 12.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine is sourced from PubChem (CID 140763872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).