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

C48H34N2OSi — CID 154010464

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

2-(3-dibenzofuran-4-ylphenyl)-5,5-dimethyl-4-[3-(3-phenylphenyl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine (PubChem CID 154010464) has the molecular formula C48H34N2OSi and a molecular weight of 682.90 g/mol. Its IUPAC name is 2-(3-dibenzofuran-4-ylphenyl)-5,5-dimethyl-4-[3-(3-phenylphenyl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(3-dibenzofuran-4-ylphenyl)-5,5-dimethyl-4-[3-(3-phenylphenyl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine
• PubChem CID: 154010464
• Molecular Formula: C48H34N2OSi
• Molecular Weight: 682.90 g/mol
• Exact Mass: 682.24
• IUPAC Name: 2-(3-dibenzofuran-4-ylphenyl)-5,5-dimethyl-4-[3-(3-phenylphenyl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine
• SMILES: C[Si]1(C)c2ccccc2-c2nc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)nc(-c3cccc(-c4cccc(-c5ccccc5)c4)c3)c21
• InChI: InChI=1S/C48H34N2OSi/c1-52(2)43-27-9-7-23-41(43)45-47(52)44(36-20-11-18-34(29-36)33-17-10-16-32(28-33)31-14-4-3-5-15-31)49-48(50-45)37-21-12-19-35(30-37)38-24-13-25-40-39-22-6-8-26-42(39)51-46(38)40/h3-30H,1-2H3
• InChIKey: JBIYQIGZEABYCI-UHFFFAOYSA-N
• XLogP: 11.51
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.90
LogP ≤ 5	11.51
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 2-(3-dibenzofuran-4-ylphenyl)-5,5-dimethyl-4-[3-(3-phenylphenyl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine?

The IUPAC name of 2-(3-dibenzofuran-4-ylphenyl)-5,5-dimethyl-4-[3-(3-phenylphenyl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine (CID 154010464) is 2-(3-dibenzofuran-4-ylphenyl)-5,5-dimethyl-4-[3-(3-phenylphenyl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine.

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

The canonical SMILES for 2-(3-dibenzofuran-4-ylphenyl)-5,5-dimethyl-4-[3-(3-phenylphenyl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine is C[Si]1(C)c2ccccc2-c2nc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)nc(-c3cccc(-c4cccc(-c5ccccc5)c4)c3)c21.

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

The InChIKey is JBIYQIGZEABYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N2OSi/c1-52(2)43-27-9-7-23-41(43)45-47(52)44(36-20-11-18-34(29-36)33-17-10-16-32(28-33)31-14-4-3-5-15-31)49-48(50-45)37-21-12-19-35(30-37)38-24-13-25-40-39-22-6-8-26-42(39)51-46(38)40/h3-30H,1-2H3.

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

2-(3-dibenzofuran-4-ylphenyl)-5,5-dimethyl-4-[3-(3-phenylphenyl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine has a molecular weight of 682.90 g/mol, XLogP of 11.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-dibenzofuran-4-ylphenyl)-5,5-dimethyl-4-[3-(3-phenylphenyl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine is sourced from PubChem (CID 154010464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).