2-[3-[4-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine

C60H44N2Si — CID 140763791

About 2-[3-[4-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine

2-[3-[4-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine (PubChem CID 140763791) has the molecular formula C60H44N2Si and a molecular weight of 821.11 g/mol. Its IUPAC name is 2-[3-[4-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[3-[4-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine
• PubChem CID: 140763791
• Molecular Formula: C60H44N2Si
• Molecular Weight: 821.11 g/mol
• Exact Mass: 820.33
• IUPAC Name: 2-[3-[4-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine
• SMILES: C[Si]1(C)c2ccccc2-c2c(-c3cccc(-c4ccccc4)c3)nc(-c3cccc(-c4ccc(-c5cccc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c5)cc4)c3)nc21
• InChI: InChI=1S/C60H44N2Si/c1-63(2)56-30-13-12-29-55(56)57-58(50-27-15-24-47(36-50)41-17-6-3-7-18-41)61-59(62-60(57)63)51-28-16-25-48(37-51)45-33-31-44(32-34-45)46-23-14-26-49(35-46)54-39-52(42-19-8-4-9-20-42)38-53(40-54)43-21-10-5-11-22-43/h3-40H,1-2H3
• InChIKey: NRMKHCJUEKOQOC-UHFFFAOYSA-N
• XLogP: 14.62
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.11
LogP ≤ 5	14.62
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 2-[3-[4-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine?

The IUPAC name of 2-[3-[4-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine (CID 140763791) is 2-[3-[4-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine.

What is the SMILES notation for 2-[3-[4-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine?

The canonical SMILES for 2-[3-[4-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine is C[Si]1(C)c2ccccc2-c2c(-c3cccc(-c4ccccc4)c3)nc(-c3cccc(-c4ccc(-c5cccc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c5)cc4)c3)nc21.

What is the InChIKey of 2-[3-[4-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine?

The InChIKey is NRMKHCJUEKOQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44N2Si/c1-63(2)56-30-13-12-29-55(56)57-58(50-27-15-24-47(36-50)41-17-6-3-7-18-41)61-59(62-60(57)63)51-28-16-25-48(37-51)45-33-31-44(32-34-45)46-23-14-26-49(35-46)54-39-52(42-19-8-4-9-20-42)38-53(40-54)43-21-10-5-11-22-43/h3-40H,1-2H3.

What are the key properties of 2-[3-[4-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine?

2-[3-[4-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine has a molecular weight of 821.11 g/mol, XLogP of 14.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-9,9-dimethyl-4-(3-phenylphenyl)-[1]benzosilolo[2,3-d]pyrimidine is sourced from PubChem (CID 140763791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).