Ethyl 2-[[4-[2-[12-[2-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]ethynyl]-10,14-bis(4-methoxyphenyl)-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaen-12-yl]ethynyl]benzoyl]amino]acetate | 1394204-05-7

• 英文名称: Ethyl 2-[[4-[2-[12-[2-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]ethynyl]-10,14-bis(4-methoxyphenyl)-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaen-12-yl]ethynyl]benzoyl]amino]acetate
• CAS: 1394204-05-7
• 化学式: C₅₇H₄₇BN₄O₈
• 分子量: 926.833
• InChiKey: YTBGZWLBGZSTNT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.76
• 重原子数：
  70
• 可旋转键数：
  18
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  137
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  EXP 、 一氧化碳 、 甘氨酸乙酯盐酸盐 在 bis-triphenylphosphine-palladium(II) chloride 、 三乙胺 作用下， 以 甲苯 为溶剂， 以25%的产率得到Ethyl 2-[[4-[2-[12-[2-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]ethynyl]-10,14-bis(4-methoxyphenyl)-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaen-12-yl]ethynyl]benzoyl]amino]acetate
  参考文献：
  名称：

  Carbonyl Derivatives of Boradiazaindacene via Catalytic CO Insertion

  摘要：

  A methodological study is presented dealing with carbopalladation reactions on BODIPY dyes bearing aryl halogen functions. Using this technique, several ester and amide groups were efficiently introduced on the dyes. These changes do not affect the optical properties of the dyes and thus allow the construction of new BODIPY-based functional dyes with carboxylic anchoring groups or peptide links.

  DOI：

  10.1021/jo300477p