3,6-bis(6-hydroxyhexylthio)phthalonitrile | 1399385-03-5

• 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: 3,6-bis(6-hydroxyhexylthio)phthalonitrile
• CAS: 1399385-03-5
• 化学式: C₂₀H₂₈N₂O₂S₂
• 分子量: 392.587
• InChiKey: AKJOOXZLGKPJDJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.72
• 重原子数：
  26.0
• 可旋转键数：
  14.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  88.04
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  3,6-bis(6-hydroxyhexylthio)phthalonitrile 在 lithium 作用下， 以 戊醇 为溶剂， 反应 2.0h， 生成 6-[[8,14,17,23,26,32,35-Heptakis(6-hydroxyhexylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]hexan-1-ol
  参考文献：
  名称：

  Towards near-infrared photosensitisation: a photosensitising hydrophilic non-peripherally octasulfanyl-substituted Zn phthalocyanine

  摘要：

  A Zn(II) phthalocyanine substituted with eight hydroxylated sulfanyl moieties in non-peripheral positions was designed to exhibit properties desired for photodynamic therapy: hydrophilicity, isomeric purity and near-infrared absorption in addition to high singlet oxygen generation. Photophysical and photochemical studies proved to be promising. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.07.062
• 作为产物：
  描述：

  2,3-dicyano-1,4-phenylene bis(4-methylbenzenesulfonate) 、 6-巯基己-1-醇 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 72.0h， 以36%的产率得到3,6-bis(6-hydroxyhexylthio)phthalonitrile
  参考文献：
  名称：

  Towards near-infrared photosensitisation: a photosensitising hydrophilic non-peripherally octasulfanyl-substituted Zn phthalocyanine

  摘要：

  A Zn(II) phthalocyanine substituted with eight hydroxylated sulfanyl moieties in non-peripheral positions was designed to exhibit properties desired for photodynamic therapy: hydrophilicity, isomeric purity and near-infrared absorption in addition to high singlet oxygen generation. Photophysical and photochemical studies proved to be promising. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.07.062