4,12-bis[2-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-2,2-difluoro-5,11-diiodo-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene | 1285666-76-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4,12-bis[2-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-2,2-difluoro-5,11-diiodo-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
• CAS: 1285666-76-3
• 化学式: C₆₈H₉₅BF₂I₂N₂O₂₀
• 分子量: 1563.12
• InChiKey: FWWUGXVTCSPNDA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.75
• 重原子数：
  95
• 可旋转键数：
  55
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  193
• 氢给体数：
  0
• 氢受体数：
  23

反应信息

• 作为产物：
  描述：

  3,4-bis(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)benzaldehyde 、 2,2-Difluoro-5,11-diiodo-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene 在 哌啶 、 magnesium(II) perchlorate 、 溶剂黄146 作用下， 以 甲苯 为溶剂， 反应 2.0h， 以16%的产率得到4,12-bis[2-[3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-2,2-difluoro-5,11-diiodo-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
  参考文献：
  名称：

  Synthesis and in Vitro Photodynamic Activities of Pegylated Distyryl Boron Dipyrromethene Derivatives

  摘要：

  A series of pegylated distyryl boron dipyrromethenes have been prepared and characterized. Their in vitro photodynamic activities in Tween 80 emulsions have also been investigated against HT29 human colorectal carcinoma cells. The derivative having five triethylene glycol chains (compound 8) exhibits the highest. photocytotoxicity with an IC50 as low as 7 nM. It is also localized preferentially in the endoplasmic reticulum of the cells and can induce predominately apoptosis upon illumination.

  DOI：

  10.1021/jm101637g