octa-tert-butyl 2,2',2'',2''',2'''',2''''',2'''''',2'''''''-((((1,4-phenylenebis(ethyne-2,1-diyl))bis(pyridine-4,2,6-triyl))tetrakis(methylene))tetrakis(azanetriyl))octaacetate | 1000191-69-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: octa-tert-butyl 2,2',2'',2''',2'''',2''''',2'''''',2'''''''-((((1,4-phenylenebis(ethyne-2,1-diyl))bis(pyridine-4,2,6-triyl))tetrakis(methylene))tetrakis(azanetriyl))octaacetate
• CAS: 1000191-69-4
• 化学式: C₇₂H₁₀₄N₆O₁₆
• 分子量: 1309.65
• InChiKey: GARQDFDWSSXJRE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.22
• 重原子数：
  94.0
• 可旋转键数：
  24.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  249.14
• 氢给体数：
  0.0
• 氢受体数：
  22.0

反应信息

• 作为反应物：
  描述：

  octa-tert-butyl 2,2',2'',2''',2'''',2''''',2'''''',2'''''''-((((1,4-phenylenebis(ethyne-2,1-diyl))bis(pyridine-4,2,6-triyl))tetrakis(methylene))tetrakis(azanetriyl))octaacetate 、 三氟乙酸 以 二氯甲烷 为溶剂， 反应 12.0h， 以82%的产率得到
  参考文献：
  名称：

  Gd³⁺ Complexes as Potential Spin Labels for High Field Pulsed EPR Distance Measurements

  摘要：

  Pulse electron-electron double resonance distance measurements between two high spin Gd3+ ions in a novel bis-Gd3+ complex involving two pyridine-based gadolinium tetracarboxylate systems linked by a rigid aryl-alkyne unit were carried out at Ka- and W-band frequencies. The experimental distance found was 2.02 +/- 0.02 nm, and it was further compared with the Gd3+-Gd3+ distance (2.2126 nm) determined by density functional theory.

  DOI：

  10.1021/ja075544g
• 作为产物：
  描述：

  1,4-二乙炔基苯 、 4-bromo-2,6-bis[N,N-bis(tert-butoxycarbonylmethyl)aminomethyl]pyridine 在 copper(l) iodide 、 双三苯基磷二氯化钯 二异丙胺 作用下， 以 四氢呋喃 为溶剂， 反应 40.0h， 以67%的产率得到octa-tert-butyl 2,2',2'',2''',2'''',2''''',2'''''',2'''''''-((((1,4-phenylenebis(ethyne-2,1-diyl))bis(pyridine-4,2,6-triyl))tetrakis(methylene))tetrakis(azanetriyl))octaacetate
  参考文献：
  名称：

  Gd³⁺ Complexes as Potential Spin Labels for High Field Pulsed EPR Distance Measurements

  摘要：

  Pulse electron-electron double resonance distance measurements between two high spin Gd3+ ions in a novel bis-Gd3+ complex involving two pyridine-based gadolinium tetracarboxylate systems linked by a rigid aryl-alkyne unit were carried out at Ka- and W-band frequencies. The experimental distance found was 2.02 +/- 0.02 nm, and it was further compared with the Gd3+-Gd3+ distance (2.2126 nm) determined by density functional theory.

  DOI：

  10.1021/ja075544g