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

C₄₈H₃₆N₂Si — CID 140763843

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

9,9-dimethyl-2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine (PubChem CID 140763843) has the molecular formula C₄₈H₃₆N₂Si and a molecular weight of 668.92 g/mol. Its IUPAC name is 9,9-dimethyl-2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 9,9-dimethyl-2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine
• PubChem CID: 140763843
• Molecular Formula: C₄₈H₃₆N₂Si
• Molecular Weight: 668.92 g/mol
• Exact Mass: 668.26
• IUPAC Name: 9,9-dimethyl-2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine
• SMILES: C[Si]1(C)c2ccccc2-c2c(-c3ccc(-c4cccc(-c5ccccc5)c4)cc3)nc(-c3cccc(-c4cccc(-c5ccccc5)c4)c3)nc21
• InChI: InChI=1S/C48H36N2Si/c1-51(2)44-25-10-9-24-43(44)45-46(36-28-26-35(27-29-36)39-20-11-18-37(30-39)33-14-5-3-6-15-33)49-47(50-48(45)51)42-23-13-22-41(32-42)40-21-12-19-38(31-40)34-16-7-4-8-17-34/h3-32H,1-2H3
• InChIKey: PKXRSZWQLOHTRD-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.92
LogP ≤ 5	11.28
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 9,9-dimethyl-2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine?

The IUPAC name of 9,9-dimethyl-2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine (CID 140763843) is 9,9-dimethyl-2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine.

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

The canonical SMILES for 9,9-dimethyl-2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine is C[Si]1(C)c2ccccc2-c2c(-c3ccc(-c4cccc(-c5ccccc5)c4)cc3)nc(-c3cccc(-c4cccc(-c5ccccc5)c4)c3)nc21.

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

The InChIKey is PKXRSZWQLOHTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2Si/c1-51(2)44-25-10-9-24-43(44)45-46(36-28-26-35(27-29-36)39-20-11-18-37(30-39)33-14-5-3-6-15-33)49-47(50-48(45)51)42-23-13-22-41(32-42)40-21-12-19-38(31-40)34-16-7-4-8-17-34/h3-32H,1-2H3.

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

9,9-dimethyl-2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine has a molecular weight of 668.92 g/mol, XLogP of 11.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine is sourced from PubChem (CID 140763843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 140763843 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.