2-(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-4-phenyl-6-(2,5,5-triphenylbenzo[b][1]benzosilol-3-yl)-1,3,5-triazine

C59H43N3Si2 — CID 156661442

About 2-(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-4-phenyl-6-(2,5,5-triphenylbenzo[b][1]benzosilol-3-yl)-1,3,5-triazine

2-(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-4-phenyl-6-(2,5,5-triphenylbenzo[b][1]benzosilol-3-yl)-1,3,5-triazine (PubChem CID 156661442) has the molecular formula C59H43N3Si2 and a molecular weight of 850.19 g/mol. Its IUPAC name is 2-(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-4-phenyl-6-(2,5,5-triphenylbenzo[b][1]benzosilol-3-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-4-phenyl-6-(2,5,5-triphenylbenzo[b][1]benzosilol-3-yl)-1,3,5-triazine
• PubChem CID: 156661442
• Molecular Formula: C59H43N3Si2
• Molecular Weight: 850.19 g/mol
• Exact Mass: 849.30
• IUPAC Name: 2-(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-4-phenyl-6-(2,5,5-triphenylbenzo[b][1]benzosilol-3-yl)-1,3,5-triazine
• SMILES: C[Si]1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc5c(cc4-c4ccccc4)-c4ccccc4[Si]5(c4ccccc4)c4ccccc4)n3)c(-c3ccccc3)c21
• InChI: InChI=1S/C59H43N3Si2/c1-63(2)52-34-20-18-32-45(52)47-36-37-48(55(56(47)63)41-24-10-4-11-25-41)58-60-57(42-26-12-5-13-27-42)61-59(62-58)51-39-54-50(38-49(51)40-22-8-3-9-23-40)46-33-19-21-35-53(46)64(54,43-28-14-6-15-29-43)44-30-16-7-17-31-44/h3-39H,1-2H3
• InChIKey: UMMJDQUQHAPZCO-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.19
LogP ≤ 5	10.37
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-(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-4-phenyl-6-(2,5,5-triphenylbenzo[b][1]benzosilol-3-yl)-1,3,5-triazine?

The IUPAC name of 2-(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-4-phenyl-6-(2,5,5-triphenylbenzo[b][1]benzosilol-3-yl)-1,3,5-triazine (CID 156661442) is 2-(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-4-phenyl-6-(2,5,5-triphenylbenzo[b][1]benzosilol-3-yl)-1,3,5-triazine.

What is the SMILES notation for 2-(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-4-phenyl-6-(2,5,5-triphenylbenzo[b][1]benzosilol-3-yl)-1,3,5-triazine?

The canonical SMILES for 2-(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-4-phenyl-6-(2,5,5-triphenylbenzo[b][1]benzosilol-3-yl)-1,3,5-triazine is C[Si]1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc5c(cc4-c4ccccc4)-c4ccccc4[Si]5(c4ccccc4)c4ccccc4)n3)c(-c3ccccc3)c21.

What is the InChIKey of 2-(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-4-phenyl-6-(2,5,5-triphenylbenzo[b][1]benzosilol-3-yl)-1,3,5-triazine?

The InChIKey is UMMJDQUQHAPZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H43N3Si2/c1-63(2)52-34-20-18-32-45(52)47-36-37-48(55(56(47)63)41-24-10-4-11-25-41)58-60-57(42-26-12-5-13-27-42)61-59(62-58)51-39-54-50(38-49(51)40-22-8-3-9-23-40)46-33-19-21-35-53(46)64(54,43-28-14-6-15-29-43)44-30-16-7-17-31-44/h3-39H,1-2H3.

What are the key properties of 2-(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-4-phenyl-6-(2,5,5-triphenylbenzo[b][1]benzosilol-3-yl)-1,3,5-triazine?

2-(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-4-phenyl-6-(2,5,5-triphenylbenzo[b][1]benzosilol-3-yl)-1,3,5-triazine has a molecular weight of 850.19 g/mol, XLogP of 10.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,5-dimethyl-4-phenylbenzo[b][1]benzosilol-3-yl)-4-phenyl-6-(2,5,5-triphenylbenzo[b][1]benzosilol-3-yl)-1,3,5-triazine is sourced from PubChem (CID 156661442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).