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

C60H44N2Si — CID 140763831

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

9,9-dimethyl-2,4-bis[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzosilolo[2,3-d]pyrimidine (PubChem CID 140763831) has the molecular formula C60H44N2Si and a molecular weight of 821.11 g/mol. Its IUPAC name is 9,9-dimethyl-2,4-bis[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzosilolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 9,9-dimethyl-2,4-bis[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzosilolo[2,3-d]pyrimidine
• PubChem CID: 140763831
• Molecular Formula: C60H44N2Si
• Molecular Weight: 821.11 g/mol
• Exact Mass: 820.33
• IUPAC Name: 9,9-dimethyl-2,4-bis[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzosilolo[2,3-d]pyrimidine
• SMILES: C[Si]1(C)c2ccccc2-c2c(-c3cccc(-c4cccc(-c5ccc(-c6ccccc6)cc5)c4)c3)nc(-c3cccc(-c4cccc(-c5ccc(-c6ccccc6)cc5)c4)c3)nc21
• InChI: InChI=1S/C60H44N2Si/c1-63(2)56-28-10-9-27-55(56)57-58(53-25-13-23-51(39-53)49-21-11-19-47(37-49)45-33-29-43(30-34-45)41-15-5-3-6-16-41)61-59(62-60(57)63)54-26-14-24-52(40-54)50-22-12-20-48(38-50)46-35-31-44(32-36-46)42-17-7-4-8-18-42/h3-40H,1-2H3
• InChIKey: YETXRBUHFFEVRS-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 9,9-dimethyl-2,4-bis[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzosilolo[2,3-d]pyrimidine?

The IUPAC name of 9,9-dimethyl-2,4-bis[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzosilolo[2,3-d]pyrimidine (CID 140763831) is 9,9-dimethyl-2,4-bis[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzosilolo[2,3-d]pyrimidine.

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

The canonical SMILES for 9,9-dimethyl-2,4-bis[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzosilolo[2,3-d]pyrimidine is C[Si]1(C)c2ccccc2-c2c(-c3cccc(-c4cccc(-c5ccc(-c6ccccc6)cc5)c4)c3)nc(-c3cccc(-c4cccc(-c5ccc(-c6ccccc6)cc5)c4)c3)nc21.

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

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

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

9,9-dimethyl-2,4-bis[3-[3-(4-phenylphenyl)phenyl]phenyl]-[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 9,9-dimethyl-2,4-bis[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzosilolo[2,3-d]pyrimidine is sourced from PubChem (CID 140763831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).