| 1371593-97-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• CAS: 1371593-97-3
• 化学式: Br*C₃₆H₃₀N₈O₂*Na
• 分子量: 739.342
• InChiKey: ALDXYXNBBKTSBM-HTBXNNCBSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -1.43
• 重原子数：
  48.0
• 可旋转键数：
  0.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  111.92
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  ytterbium(III) chloride hexahydrate 、 以 甲醇 为溶剂， 生成
  参考文献：
  名称：

  Rigid, Perdeuterated Lanthanoid Cryptates: Extraordinarily Bright Near-IR Luminophores.

  摘要：

  Near-IR emissive lanthanoid cryptates have been developed with the lanthanoids Yb, Nd, Er, and Pr by designing a fully deuterated ligand environment that greatly suppresses multiphonon nonradiative deactivation pathways through avoidance of high-energy oscillators and rigidification of the ligand backbone. Strong luminescence is observed in CD3CN for all four lanthanoids. Luminescence lifetimes in CD3CN are among the highest values for molecular complexes in solution reported so far (Yb, tau(obs) = 79 mu s; Nd, tau(obs) = 3.3 mu s). For the ytterbium cryptate, the highest luminescence lifetime can be obtained using CD3OD (tau(obs) = 91 mu s) and even in nondeuterated CH3CN the lifetime is still unusually high (tau(obs) = 53 mu s). X-ray crystallography and H-1 NMR analysis of the corresponding nondeuterated lutetium cryptate suggest that the inner coordination sphere in solution is completely saturated by the octadentate cryptand and one chloride counterion. All lanthanoid cryptates remarkably show complete stability during reversed-phase HPLC measurements under strongly acidic conditions.

  DOI：

  10.1021/ic202376k
• 作为产物：
  描述：

  、 在 sodium carbonate 作用下， 以 乙腈 为溶剂， 反应 60.0h， 以36%的产率得到
  参考文献：
  名称：

  Rigid, Perdeuterated Lanthanoid Cryptates: Extraordinarily Bright Near-IR Luminophores.

  摘要：

  Near-IR emissive lanthanoid cryptates have been developed with the lanthanoids Yb, Nd, Er, and Pr by designing a fully deuterated ligand environment that greatly suppresses multiphonon nonradiative deactivation pathways through avoidance of high-energy oscillators and rigidification of the ligand backbone. Strong luminescence is observed in CD3CN for all four lanthanoids. Luminescence lifetimes in CD3CN are among the highest values for molecular complexes in solution reported so far (Yb, tau(obs) = 79 mu s; Nd, tau(obs) = 3.3 mu s). For the ytterbium cryptate, the highest luminescence lifetime can be obtained using CD3OD (tau(obs) = 91 mu s) and even in nondeuterated CH3CN the lifetime is still unusually high (tau(obs) = 53 mu s). X-ray crystallography and H-1 NMR analysis of the corresponding nondeuterated lutetium cryptate suggest that the inner coordination sphere in solution is completely saturated by the octadentate cryptand and one chloride counterion. All lanthanoid cryptates remarkably show complete stability during reversed-phase HPLC measurements under strongly acidic conditions.

  DOI：

  10.1021/ic202376k