2-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidine

C51H37N5Si — CID 140747498

About 2-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidine

2-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidine (PubChem CID 140747498) has the molecular formula C51H37N5Si and a molecular weight of 747.98 g/mol. Its IUPAC name is 2-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidine
• PubChem CID: 140747498
• Molecular Formula: C51H37N5Si
• Molecular Weight: 747.98 g/mol
• Exact Mass: 747.28
• IUPAC Name: 2-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidine
• SMILES: C[Si]1(C)c2ccccc2-c2nc(-c3ccc(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4)cc3)nc(-c3ccccc3)c21
• InChI: InChI=1S/C51H37N5Si/c1-57(2)44-27-13-12-26-43(44)46-47(57)45(35-16-6-3-7-17-35)52-48(53-46)38-30-28-34(29-31-38)39-22-14-23-40(32-39)41-24-15-25-42(33-41)51-55-49(36-18-8-4-9-19-36)54-50(56-51)37-20-10-5-11-21-37/h3-33H,1-2H3
• InChIKey: QCMNHAUBUYNFMV-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.98
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidine?

The IUPAC name of 2-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidine (CID 140747498) is 2-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidine?

The canonical SMILES for 2-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidine is C[Si]1(C)c2ccccc2-c2nc(-c3ccc(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4)cc3)nc(-c3ccccc3)c21.

What is the InChIKey of 2-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidine?

The InChIKey is QCMNHAUBUYNFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N5Si/c1-57(2)44-27-13-12-26-43(44)46-47(57)45(35-16-6-3-7-17-35)52-48(53-46)38-30-28-34(29-31-38)39-22-14-23-40(32-39)41-24-15-25-42(33-41)51-55-49(36-18-8-4-9-19-36)54-50(56-51)37-20-10-5-11-21-37/h3-33H,1-2H3.

What are the key properties of 2-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidine?

2-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidine has a molecular weight of 747.98 g/mol, XLogP of 11.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidine is sourced from PubChem (CID 140747498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).