4-(bis(pyridin-2-ylmethyl)amino)-9-bromo-2,7-bis(2-ethylhexyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone | 1391765-46-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: 4-(bis(pyridin-2-ylmethyl)amino)-9-bromo-2,7-bis(2-ethylhexyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone
• CAS: 1391765-46-0
• 化学式: C₄₂H₄₈BrN₅O₄
• 分子量: 766.778
• InChiKey: YOYPSNHWMBVIQV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.22
• 重原子数：
  52.0
• 可旋转键数：
  17.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  103.78
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  2-乙基己胺 、 4-(bis(pyridin-2-ylmethyl)amino)-9-bromo-2,7-bis(2-ethylhexyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone 反应 2.0h， 以78.4%的产率得到2-[bis(pyridin-2-ylmethyl)amino]-6,13-bis(2-ethylhexyl)-9-(2-ethylhexylamino)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
  参考文献：
  名称：

  A New “Turn-on” Naphthalenedimide-Based Chemosensor for Mercury Ions with High Selectivity: Successful Utilization of the Mechanism of Twisted Intramolecular Charge Transfer, Near-IR Fluorescence, and Cell Images

  摘要：

  For the first time, a new near-IA "turn-on" fluorescent chemosensor with high selectivity for Hg2+ ions was designed according to the twisted intramolecular charge transfer (TICT) mechanism. The selective fluorescence enhancement effect can be optimized by modulating the solvent systems. And this naphthalenedimide-based sensor with long wavelength absorption and emission can be used to image intracellular Hg2+ ions in living Hela cells.

  DOI：

  10.1021/ol300607m
• 作为产物：
  描述：

  1,4,5,8-萘四甲酸酐 在 potassium dibromoisocyanurate 、 硫酸 、 溶剂黄146 作用下， 以 二氯甲烷 为溶剂， 反应 65.0h， 生成 4-(bis(pyridin-2-ylmethyl)amino)-9-bromo-2,7-bis(2-ethylhexyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone
  参考文献：
  名称：

  A New “Turn-on” Naphthalenedimide-Based Chemosensor for Mercury Ions with High Selectivity: Successful Utilization of the Mechanism of Twisted Intramolecular Charge Transfer, Near-IR Fluorescence, and Cell Images

  摘要：

  For the first time, a new near-IA "turn-on" fluorescent chemosensor with high selectivity for Hg2+ ions was designed according to the twisted intramolecular charge transfer (TICT) mechanism. The selective fluorescence enhancement effect can be optimized by modulating the solvent systems. And this naphthalenedimide-based sensor with long wavelength absorption and emission can be used to image intracellular Hg2+ ions in living Hela cells.

  DOI：

  10.1021/ol300607m