4-[3-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]phenyl]-5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidine

C53H39N3Si — CID 140747377

About 4-[3-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]phenyl]-5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidine

4-[3-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]phenyl]-5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidine (PubChem CID 140747377) has the molecular formula C53H39N3Si and a molecular weight of 746.00 g/mol. Its IUPAC name is 4-[3-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]phenyl]-5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[3-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]phenyl]-5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidine
• PubChem CID: 140747377
• Molecular Formula: C53H39N3Si
• Molecular Weight: 746.00 g/mol
• Exact Mass: 745.29
• IUPAC Name: 4-[3-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]phenyl]-5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidine
• SMILES: C[Si]1(C)c2ccccc2-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc(-c6cc(-c7ccccc7)cc(-c7ccccc7)n6)c5)c4)c3)c21
• InChI: InChI=1S/C53H39N3Si/c1-57(2)49-30-13-12-29-46(49)51-52(57)50(55-53(56-51)38-21-10-5-11-22-38)44-28-16-26-42(33-44)40-24-14-23-39(31-40)41-25-15-27-43(32-41)48-35-45(36-17-6-3-7-18-36)34-47(54-48)37-19-8-4-9-20-37/h3-35H,1-2H3
• InChIKey: LBYARMLNXNFCHH-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.00
LogP ≤ 5	12.34
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 4-[3-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]phenyl]-5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidine?

The IUPAC name of 4-[3-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]phenyl]-5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidine (CID 140747377) is 4-[3-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]phenyl]-5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidine.

What is the SMILES notation for 4-[3-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]phenyl]-5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidine?

The canonical SMILES for 4-[3-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]phenyl]-5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidine is C[Si]1(C)c2ccccc2-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc(-c6cc(-c7ccccc7)cc(-c7ccccc7)n6)c5)c4)c3)c21.

What is the InChIKey of 4-[3-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]phenyl]-5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidine?

The InChIKey is LBYARMLNXNFCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39N3Si/c1-57(2)49-30-13-12-29-46(49)51-52(57)50(55-53(56-51)38-21-10-5-11-22-38)44-28-16-26-42(33-44)40-24-14-23-39(31-40)41-25-15-27-43(32-41)48-35-45(36-17-6-3-7-18-36)34-47(54-48)37-19-8-4-9-20-37/h3-35H,1-2H3.

What are the key properties of 4-[3-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]phenyl]-5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidine?

4-[3-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]phenyl]-5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidine has a molecular weight of 746.00 g/mol, XLogP of 12.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]phenyl]-5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidine is sourced from PubChem (CID 140747377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).