1,1'-(3,7-di-tert-butyl-5,5-dioxo-5,10-dihydro-5λ⁶-phenothiazine-1,9-diyl)bis(3-phenylthiourea) | 1450908-29-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻嗪类
• 英文名称: 1,1'-(3,7-di-tert-butyl-5,5-dioxo-5,10-dihydro-5λ⁶-phenothiazine-1,9-diyl)bis(3-phenylthiourea)
• 英文别名: 1-[3,7-ditert-butyl-5,5-dioxo-9-(phenylcarbamothioylamino)-10H-phenothiazin-1-yl]-3-phenylthiourea
• CAS: 1450908-29-8
• 化学式: C₃₄H₃₇N₅O₂S₃
• 分子量: 643.898
• InChiKey: JCYKZAOCSYGEAN-UHFFFAOYSA-N

物化性质

• 熔点：
  208-210 °C
• 沸点：
  737.0±70.0 °C(predicted)
• 密度：
  1.345±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  8
• 重原子数：
  44
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  167
• 氢给体数：
  5
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  3,7-di-tert-butyl-10H-phenothiazine-1,9-diamine 5,5-dioxide 、 硫代异氰酸苯酯 在 吡啶 作用下， 以50%的产率得到1,1'-(3,7-di-tert-butyl-5,5-dioxo-5,10-dihydro-5λ⁶-phenothiazine-1,9-diyl)bis(3-phenylthiourea)
  参考文献：
  名称：

  Unique fluoride anion complexation in basic media by 5,5-dioxophenothiazine bis(phenylurea) and bis(phenylthiourea)

  摘要：

  The anion recognition properties of the newly synthesized 5,5-dioxophenothiazine bis(phenylurea) and bis(phenylthiourea) were investigated in acetonitrile using UV-vis spectroscopy. While most of the studied anions were bound only by the neutral receptors, fluoride and acetate were complexed even by the deprotonated ones. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2013.07.051

文献信息

• Unique fluoride anion complexation in basic media by 5,5-dioxophenothiazine bis(phenylurea) and bis(phenylthiourea)
  作者：Attila Kormos、Ildikó Móczár、Dávid Pál、Péter Baranyai、Tamás Holczbauer、Anna Palló、Klára Tóth、Péter Huszthy

  DOI：10.1016/j.tet.2013.07.051

  日期：2013.9

  The anion recognition properties of the newly synthesized 5,5-dioxophenothiazine bis(phenylurea) and bis(phenylthiourea) were investigated in acetonitrile using UV-vis spectroscopy. While most of the studied anions were bound only by the neutral receptors, fluoride and acetate were complexed even by the deprotonated ones. (C) 2013 Elsevier Ltd. All rights reserved.