4,5-bis(2,5-di-tert-butyl-4-hydroxyphenoxy)phthalonitrile | 1158537-28-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4,5-bis(2,5-di-tert-butyl-4-hydroxyphenoxy)phthalonitrile
• 英文别名: 4,5-Bis(2,5-ditert-butyl-4-hydroxyphenoxy)benzene-1,2-dicarbonitrile
• CAS: 1158537-28-0
• 化学式: C₃₆H₄₄N₂O₄
• 分子量: 568.756
• InChiKey: YILWHJUGAMMWIP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.4
• 重原子数：
  42
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  107
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4,5-bis(2,5-di-tert-butyl-4-hydroxyphenoxy)phthalonitrile 、 2-[2-(2-iodoethoxy)ethoxy]ethanol 在 potassium carbonate 作用下， 以59%的产率得到
  参考文献：
  名称：

  Pegylated phthalocyanines: synthesis and spectroscopic properties

  摘要：

  The syntheses and spectroscopic properties of a series of pegylated zinc(II)-phthalocyanines (Zn-Pcs) containing one, two, or eight tri(ethylene glycol) chains are described. The single molecular structure of a phthalonitrile precursor containing one hydroxyl and one PEG group, and its unique intermolecular hydrogen bonding are presented. The pegylated Pcs are highly soluble in polar organic solvents and have fluorescence quantum yields in the range 0.08-0.28. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2011.10.002
• 作为产物：
  描述：

  2,5-二叔丁基对苯二酚 、 4,5-二氯邻苯二甲腈 在 potassium carbonate 、 盐酸 、 水 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 72.5h， 以27%的产率得到4,5-bis(2,5-di-tert-butyl-4-hydroxyphenoxy)phthalonitrile
  参考文献：
  名称：

  Syntheses and properties of octa-, tetra-, and di-hydroxy-substituted phthalocyanines

  摘要：

  The synthesis and photophysical properties of a new series of zinc(II) phthalocyanines (ZnPcs) bearing multiple hydroxy and tert-butyl groups are reported. The X-ray structures of two phthalonitriles and one ZnPc are presented. All hydroxy-substituted ZnPcs show low fluorescence quantum yields in DMSO and complete fluorescence quenching in aqueous solutions, but high singlet oxygen quantum yields in DMSO (0.2-0.7). Our results suggest that the tetra- and octa-hydroxy ZnPcs might find application as photosensitizers in the PDT treatment of cancer. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2009.02.012