[3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-triphenylsilane

C48H38N2Si2 — CID 140763865

About [3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-triphenylsilane

[3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-triphenylsilane (PubChem CID 140763865) has the molecular formula C48H38N2Si2 and a molecular weight of 699.02 g/mol. Its IUPAC name is [3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-triphenylsilane
• PubChem CID: 140763865
• Molecular Formula: C48H38N2Si2
• Molecular Weight: 699.02 g/mol
• Exact Mass: 698.26
• IUPAC Name: [3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-triphenylsilane
• SMILES: C[Si]1(C)c2ccccc2-c2nc(-c3cccc(-c4cccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)c4)c3)nc(-c3ccccc3)c21
• InChI: InChI=1S/C48H38N2Si2/c1-51(2)44-32-16-15-31-43(44)46-47(51)45(35-19-7-3-8-20-35)49-48(50-46)38-23-17-21-36(33-38)37-22-18-30-42(34-37)52(39-24-9-4-10-25-39,40-26-11-5-12-27-40)41-28-13-6-14-29-41/h3-34H,1-2H3
• InChIKey: QBBVCHDBMVAFCI-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.02
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-triphenylsilane?

The IUPAC name of [3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-triphenylsilane (CID 140763865) is [3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-triphenylsilane.

What is the SMILES notation for [3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-triphenylsilane?

The canonical SMILES for [3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-triphenylsilane is C[Si]1(C)c2ccccc2-c2nc(-c3cccc(-c4cccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)c4)c3)nc(-c3ccccc3)c21.

What is the InChIKey of [3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-triphenylsilane?

The InChIKey is QBBVCHDBMVAFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N2Si2/c1-51(2)44-32-16-15-31-43(44)46-47(51)45(35-19-7-3-8-20-35)49-48(50-46)38-23-17-21-36(33-38)37-22-18-30-42(34-37)52(39-24-9-4-10-25-39,40-26-11-5-12-27-40)41-28-13-6-14-29-41/h3-34H,1-2H3.

What are the key properties of [3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-triphenylsilane?

[3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-triphenylsilane has a molecular weight of 699.02 g/mol, XLogP of 7.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-triphenylsilane is sourced from PubChem (CID 140763865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).