[10,3';7',10'']Terphenothiazine-10'-carboxylic acid tert-butyl ester | 781660-76-2

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: [10,3';7',10'']Terphenothiazine-10'-carboxylic acid tert-butyl ester
• 英文别名: Tert-butyl 3,7-di(phenothiazin-10-yl)phenothiazine-10-carboxylate；tert-butyl 3,7-di(phenothiazin-10-yl)phenothiazine-10-carboxylate
• CAS: 781660-76-2
• 化学式: C₄₁H₃₁N₃O₂S₃
• 分子量: 693.914
• InChiKey: CPRQAICUTPTFJV-UHFFFAOYSA-N

物化性质

• 密度：
  1.369±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  11.1
• 重原子数：
  49
• 可旋转键数：
  4
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  112
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  [10,3';7',10'']Terphenothiazine-10'-carboxylic acid tert-butyl ester 在 溶剂黄146 作用下， 反应 11.0h， 以94%的产率得到3,7-di(phenothiazin-10-yl)phenothiazine
  参考文献：
  名称：

  Remarkable Structure Deformation in Phenothiazine Trimer Radical Cation

  摘要：

  A trimeric phenothiazine and its radical cation were prepared, and their structures were elucidated. In contrast to a largely twisted structure in the neutral species, the radical cation had a unique structure deformation that allowed charge-transfer-type conjugation from the outer phenothiazine rings to the central phenothiazine radical cation.

  DOI：

  10.1021/ol048698z
• 作为产物：
  描述：

  3,7-二溴-10H-吩噻嗪 在 4-二甲氨基吡啶 、 三叔丁基膦 、 bis(dibenzylideneacetone)-palladium⁽⁰⁾ 、 sodium t-butanolate 作用下， 以 邻二甲苯 、 甲苯 、 乙腈 为溶剂， 反应 25.5h， 生成 [10,3';7',10'']Terphenothiazine-10'-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  Remarkable Structure Deformation in Phenothiazine Trimer Radical Cation

  摘要：

  A trimeric phenothiazine and its radical cation were prepared, and their structures were elucidated. In contrast to a largely twisted structure in the neutral species, the radical cation had a unique structure deformation that allowed charge-transfer-type conjugation from the outer phenothiazine rings to the central phenothiazine radical cation.

  DOI：

  10.1021/ol048698z

文献信息

• Remarkable Structure Deformation in Phenothiazine Trimer Radical Cation
  作者：Toshihiro Okamoto、Masato Kuratsu、Masatoshi Kozaki、Ken Hirotsu、Akio Ichimura、Toshio Matsushita、Keiji Okada

  DOI：10.1021/ol048698z

  日期：2004.9.1

  A trimeric phenothiazine and its radical cation were prepared, and their structures were elucidated. In contrast to a largely twisted structure in the neutral species, the radical cation had a unique structure deformation that allowed charge-transfer-type conjugation from the outer phenothiazine rings to the central phenothiazine radical cation.