2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine

C52H38N4Si — CID 140747429

About 2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine

2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine (PubChem CID 140747429) has the molecular formula C52H38N4Si and a molecular weight of 746.99 g/mol. Its IUPAC name is 2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine
• PubChem CID: 140747429
• Molecular Formula: C52H38N4Si
• Molecular Weight: 746.99 g/mol
• Exact Mass: 746.29
• IUPAC Name: 2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)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(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5)c4)c3)nc21
• InChI: InChI=1S/C52H38N4Si/c1-57(2)47-30-13-12-29-44(47)48-49(37-21-10-5-11-22-37)55-51(56-52(48)57)43-28-16-26-41(33-43)39-24-14-23-38(31-39)40-25-15-27-42(32-40)50-53-45(35-17-6-3-7-18-35)34-46(54-50)36-19-8-4-9-20-36/h3-34H,1-2H3
• InChIKey: FVYDJNDBOFVOKC-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.99
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine?

The IUPAC name of 2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine (CID 140747429) is 2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine.

What is the SMILES notation for 2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine?

The canonical SMILES for 2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)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(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5)c4)c3)nc21.

What is the InChIKey of 2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine?

The InChIKey is FVYDJNDBOFVOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N4Si/c1-57(2)47-30-13-12-29-44(47)48-49(37-21-10-5-11-22-37)55-51(56-52(48)57)43-28-16-26-41(33-43)39-24-14-23-38(31-39)40-25-15-27-42(32-40)50-53-45(35-17-6-3-7-18-35)34-46(54-50)36-19-8-4-9-20-36/h3-34H,1-2H3.

What are the key properties of 2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine?

2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine has a molecular weight of 746.99 g/mol, XLogP of 11.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidine is sourced from PubChem (CID 140747429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).