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

C₄₉H₃₉N₃Si₂ — CID 156661347

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

2-(5,5-dimethyl-1-phenylbenzo[b][1]benzosilol-3-yl)-4-(5,5-dimethyl-2-phenylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazine (PubChem CID 156661347) has the molecular formula C₄₉H₃₉N₃Si₂ and a molecular weight of 726.04 g/mol. Its IUPAC name is 2-(5,5-dimethyl-1-phenylbenzo[b][1]benzosilol-3-yl)-4-(5,5-dimethyl-2-phenylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(5,5-dimethyl-1-phenylbenzo[b][1]benzosilol-3-yl)-4-(5,5-dimethyl-2-phenylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazine
• PubChem CID: 156661347
• Molecular Formula: C₄₉H₃₉N₃Si₂
• Molecular Weight: 726.04 g/mol
• Exact Mass: 725.27
• IUPAC Name: 2-(5,5-dimethyl-1-phenylbenzo[b][1]benzosilol-3-yl)-4-(5,5-dimethyl-2-phenylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazine
• SMILES: C[Si]1(C)c2ccccc2-c2cc(-c3ccccc3)c(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccccc5)c5c(c4)[Si](C)(C)c4ccccc4-5)n3)cc21
• InChI: InChI=1S/C49H39N3Si2/c1-53(2)42-26-16-14-24-36(42)40-30-38(32-18-8-5-9-19-32)41(31-44(40)53)49-51-47(34-22-12-7-13-23-34)50-48(52-49)35-28-39(33-20-10-6-11-21-33)46-37-25-15-17-27-43(37)54(3,4)45(46)29-35/h5-31H,1-4H3
• InChIKey: AUOWZWZBJQHNAN-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.04
LogP ≤ 5	9.81
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-1-phenylbenzo[b][1]benzosilol-3-yl)-4-(5,5-dimethyl-2-phenylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(5,5-dimethyl-1-phenylbenzo[b][1]benzosilol-3-yl)-4-(5,5-dimethyl-2-phenylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazine (CID 156661347) is 2-(5,5-dimethyl-1-phenylbenzo[b][1]benzosilol-3-yl)-4-(5,5-dimethyl-2-phenylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-(5,5-dimethyl-1-phenylbenzo[b][1]benzosilol-3-yl)-4-(5,5-dimethyl-2-phenylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazine is C[Si]1(C)c2ccccc2-c2cc(-c3ccccc3)c(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccccc5)c5c(c4)[Si](C)(C)c4ccccc4-5)n3)cc21.

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

The InChIKey is AUOWZWZBJQHNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39N3Si2/c1-53(2)42-26-16-14-24-36(42)40-30-38(32-18-8-5-9-19-32)41(31-44(40)53)49-51-47(34-22-12-7-13-23-34)50-48(52-49)35-28-39(33-20-10-6-11-21-33)46-37-25-15-17-27-43(37)54(3,4)45(46)29-35/h5-31H,1-4H3.

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

2-(5,5-dimethyl-1-phenylbenzo[b][1]benzosilol-3-yl)-4-(5,5-dimethyl-2-phenylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 726.04 g/mol, XLogP of 9.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,5-dimethyl-1-phenylbenzo[b][1]benzosilol-3-yl)-4-(5,5-dimethyl-2-phenylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 156661347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156661347 — identifiers, structure, computed properties (public domain)

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