1,1',1''-((((1,3,5-triazinane-1,3,5-triyl)tris(3-oxopropane-3,1-diyl))tris(sulfanediyl))tris(ethane-2,1-diyl))tris(3-(4-nitrophenyl)thiourea) | 1372138-34-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1,1',1''-((((1,3,5-triazinane-1,3,5-triyl)tris(3-oxopropane-3,1-diyl))tris(sulfanediyl))tris(ethane-2,1-diyl))tris(3-(4-nitrophenyl)thiourea)
• CAS: 1372138-34-5
• 化学式: C₃₉H₄₈N₁₂O₉S₆
• 分子量: 1021.28
• InChiKey: JXPVFQPNYIWILP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.41
• 重原子数：
  66.0
• 可旋转键数：
  24.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  262.53
• 氢给体数：
  6.0
• 氢受体数：
  15.0

反应信息

• 作为反应物：
  描述：

  1,1',1''-((((1,3,5-triazinane-1,3,5-triyl)tris(3-oxopropane-3,1-diyl))tris(sulfanediyl))tris(ethane-2,1-diyl))tris(3-(4-nitrophenyl)thiourea) 、 四丁基氯化铵 以 氘代二甲亚砜 为溶剂， 生成
  参考文献：
  名称：

  Efficient synthesis and anion recognition of a colorimetric preorganized tripodal thiourea compound

  摘要：

  A preorganized colorimetric tripodal thiourea receptor was synthesized in high yield utilizing a thiol-ene reaction as a primary step. The interaction of the receptor with dihydrogen phosphate, acetate, chloride, and fluoride anions was investigated using UV-vis. and H-1 NMR spectroscopic titration techniques. The binding stoichiometry of the receptor with dihydrogen phosphate and acetate was found to be 1:2, and 1:1 with chloride and fluoride. The binding constants for the receptor and dihydrogen phosphate, acetate, chloride, and fluoride were determined using HypNMR2008 and HypSpec. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.02.069
• 作为产物：
  描述：

  1,3,5-三丙烯酰基六氢-1,3,5-三嗪 以 甲醇 、 二甲基亚砜 为溶剂， 反应 0.92h， 生成 1,1',1''-((((1,3,5-triazinane-1,3,5-triyl)tris(3-oxopropane-3,1-diyl))tris(sulfanediyl))tris(ethane-2,1-diyl))tris(3-(4-nitrophenyl)thiourea)
  参考文献：
  名称：

  Efficient synthesis and anion recognition of a colorimetric preorganized tripodal thiourea compound

  摘要：

  A preorganized colorimetric tripodal thiourea receptor was synthesized in high yield utilizing a thiol-ene reaction as a primary step. The interaction of the receptor with dihydrogen phosphate, acetate, chloride, and fluoride anions was investigated using UV-vis. and H-1 NMR spectroscopic titration techniques. The binding stoichiometry of the receptor with dihydrogen phosphate and acetate was found to be 1:2, and 1:1 with chloride and fluoride. The binding constants for the receptor and dihydrogen phosphate, acetate, chloride, and fluoride were determined using HypNMR2008 and HypSpec. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.02.069