N-[[3-methyl-1-phenyl-5-[(triphenyl-λ5-phosphanylidene)amino]pyrazol-4-yl]methyl]-1-[2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]ethanamine | 1026981-08-7

• 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: N-[[3-methyl-1-phenyl-5-[(triphenyl-λ5-phosphanylidene)amino]pyrazol-4-yl]methyl]-1-[2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]ethanamine
• CAS: 1026981-08-7
• 化学式: C₅₅H₄₉N₅P₂
• 分子量: 841.975
• InChiKey: XBMNAAMDEDSCJS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13
• 重原子数：
  62
• 可旋转键数：
  13
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  54.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  对甲苯异氰酸酯 、 N-[[3-methyl-1-phenyl-5-[(triphenyl-λ5-phosphanylidene)amino]pyrazol-4-yl]methyl]-1-[2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]ethanamine 以 苯 为溶剂， 反应 4.0h， 以65%的产率得到3,5-Dimethyl-1-phenyl-1,4,5,11-tetrahydro-1,2,4a,10,11-pentaaza-cyclopenta[b]anthracene
  参考文献：
  名称：

  Synthetic applications of bis(iminophosphoranes). One-pot preparation of rigid bicyclic guanidines

  摘要：

  A one-pot synthesis of [6 + 6], [6 + 7], and [6 + 8] bicyclic guanidines based on a new method of dihydropyrimido annelation, which involves reaction of bis(iminophosphoranes) with aryl isocyanates or isothiocyanates is described. The method is also applicable for the preparation of chiral bicyclic guanidines.

  DOI：

  10.1021/jo00059a015
• 作为产物：
  描述：

  2-叠氮基苯甲醛 在 sodium tetrahydroborate 、 一水合肼 、 溶剂黄146 、 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 、 乙醚 、 乙醇 为溶剂， 反应 76.5h， 生成 N-[[3-methyl-1-phenyl-5-[(triphenyl-λ5-phosphanylidene)amino]pyrazol-4-yl]methyl]-1-[2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]ethanamine
  参考文献：
  名称：

  Synthetic applications of bis(iminophosphoranes). One-pot preparation of rigid bicyclic guanidines

  摘要：

  A one-pot synthesis of [6 + 6], [6 + 7], and [6 + 8] bicyclic guanidines based on a new method of dihydropyrimido annelation, which involves reaction of bis(iminophosphoranes) with aryl isocyanates or isothiocyanates is described. The method is also applicable for the preparation of chiral bicyclic guanidines.

  DOI：

  10.1021/jo00059a015

文献信息

• Synthetic applications of bis(iminophosphoranes). One-pot preparation of rigid bicyclic guanidines
  作者：Pedro Molina、Mateo Alajarin、Angel Vidal

  DOI：10.1021/jo00059a015

  日期：1993.3

  A one-pot synthesis of [6 + 6], [6 + 7], and [6 + 8] bicyclic guanidines based on a new method of dihydropyrimido annelation, which involves reaction of bis(iminophosphoranes) with aryl isocyanates or isothiocyanates is described. The method is also applicable for the preparation of chiral bicyclic guanidines.