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

C47H33N3OSi — CID 156661470

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

2-(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-1-yl)-4-phenyl-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine (PubChem CID 156661470) has the molecular formula C47H33N3OSi and a molecular weight of 683.89 g/mol. Its IUPAC name is 2-(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-1-yl)-4-phenyl-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-1-yl)-4-phenyl-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine
• PubChem CID: 156661470
• Molecular Formula: C47H33N3OSi
• Molecular Weight: 683.89 g/mol
• Exact Mass: 683.24
• IUPAC Name: 2-(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-1-yl)-4-phenyl-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine
• SMILES: C[Si]1(C)c2ccccc2-c2c(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccccc5)cc5oc6ccccc6c45)n3)cc(-c3ccccc3)cc21
• InChI: InChI=1S/C47H33N3OSi/c1-52(2)41-25-15-13-23-36(41)44-38(27-34(29-42(44)52)31-18-8-4-9-19-31)47-49-45(32-20-10-5-11-21-32)48-46(50-47)37-26-33(30-16-6-3-7-17-30)28-40-43(37)35-22-12-14-24-39(35)51-40/h3-29H,1-2H3
• InChIKey: WHXJTRWTOMQPQK-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.89
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2-(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-1-yl)-4-phenyl-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine (CID 156661470) is 2-(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-1-yl)-4-phenyl-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine.

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

The canonical SMILES for 2-(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-1-yl)-4-phenyl-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine is C[Si]1(C)c2ccccc2-c2c(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccccc5)cc5oc6ccccc6c45)n3)cc(-c3ccccc3)cc21.

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

The InChIKey is WHXJTRWTOMQPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N3OSi/c1-52(2)41-25-15-13-23-36(41)44-38(27-34(29-42(44)52)31-18-8-4-9-19-31)47-49-45(32-20-10-5-11-21-32)48-46(50-47)37-26-33(30-16-6-3-7-17-30)28-40-43(37)35-22-12-14-24-39(35)51-40/h3-29H,1-2H3.

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

2-(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-1-yl)-4-phenyl-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine has a molecular weight of 683.89 g/mol, XLogP of 10.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-1-yl)-4-phenyl-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine is sourced from PubChem (CID 156661470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).