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

C54H40N2Si — CID 140763874

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

5,5-dimethyl-4-[3-(3-phenylphenyl)phenyl]-2-[3-[3-(3-phenylphenyl)phenyl]phenyl]-[1]benzosilolo[3,2-d]pyrimidine (PubChem CID 140763874) has the molecular formula C54H40N2Si and a molecular weight of 745.01 g/mol. Its IUPAC name is 5,5-dimethyl-4-[3-(3-phenylphenyl)phenyl]-2-[3-[3-(3-phenylphenyl)phenyl]phenyl]-[1]benzosilolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 5,5-dimethyl-4-[3-(3-phenylphenyl)phenyl]-2-[3-[3-(3-phenylphenyl)phenyl]phenyl]-[1]benzosilolo[3,2-d]pyrimidine
• PubChem CID: 140763874
• Molecular Formula: C54H40N2Si
• Molecular Weight: 745.01 g/mol
• Exact Mass: 744.30
• IUPAC Name: 5,5-dimethyl-4-[3-(3-phenylphenyl)phenyl]-2-[3-[3-(3-phenylphenyl)phenyl]phenyl]-[1]benzosilolo[3,2-d]pyrimidine
• SMILES: C[Si]1(C)c2ccccc2-c2nc(-c3cccc(-c4cccc(-c5cccc(-c6ccccc6)c5)c4)c3)nc(-c3cccc(-c4cccc(-c5ccccc5)c4)c3)c21
• InChI: InChI=1S/C54H40N2Si/c1-57(2)50-31-10-9-30-49(50)52-53(57)51(47-28-14-26-45(35-47)42-23-12-21-40(33-42)38-18-7-4-8-19-38)55-54(56-52)48-29-15-27-46(36-48)44-25-13-24-43(34-44)41-22-11-20-39(32-41)37-16-5-3-6-17-37/h3-36H,1-2H3
• InChIKey: COXJABRGVQYWOA-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 5,5-dimethyl-4-[3-(3-phenylphenyl)phenyl]-2-[3-[3-(3-phenylphenyl)phenyl]phenyl]-[1]benzosilolo[3,2-d]pyrimidine?

The IUPAC name of 5,5-dimethyl-4-[3-(3-phenylphenyl)phenyl]-2-[3-[3-(3-phenylphenyl)phenyl]phenyl]-[1]benzosilolo[3,2-d]pyrimidine (CID 140763874) is 5,5-dimethyl-4-[3-(3-phenylphenyl)phenyl]-2-[3-[3-(3-phenylphenyl)phenyl]phenyl]-[1]benzosilolo[3,2-d]pyrimidine.

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

The canonical SMILES for 5,5-dimethyl-4-[3-(3-phenylphenyl)phenyl]-2-[3-[3-(3-phenylphenyl)phenyl]phenyl]-[1]benzosilolo[3,2-d]pyrimidine is C[Si]1(C)c2ccccc2-c2nc(-c3cccc(-c4cccc(-c5cccc(-c6ccccc6)c5)c4)c3)nc(-c3cccc(-c4cccc(-c5ccccc5)c4)c3)c21.

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

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

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

5,5-dimethyl-4-[3-(3-phenylphenyl)phenyl]-2-[3-[3-(3-phenylphenyl)phenyl]phenyl]-[1]benzosilolo[3,2-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 5,5-dimethyl-4-[3-(3-phenylphenyl)phenyl]-2-[3-[3-(3-phenylphenyl)phenyl]phenyl]-[1]benzosilolo[3,2-d]pyrimidine is sourced from PubChem (CID 140763874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).