5-phenyl-2-(triphenyl-λ⁵-phosphanylideneamino)pyrrolo[3,4-d][1,2,3]triazole-4,6(2H,5H)-dione | 3929-17-7

• 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: 5-phenyl-2-(triphenyl-λ⁵-phosphanylideneamino)pyrrolo[3,4-d][1,2,3]triazole-4,6(2H,5H)-dione
• 英文别名: N-Phenyl-2-triphenylphosphoranylidenamino-2H-1,2,3-triazol-dicarboximid；5-phenyl-2-(triphenyl-λ⁵-phosphanylideneamino)-2H-pyrrolo[4,5-d][1,2,3]triazole-4,6-dione
• CAS: 3929-17-7
• 化学式: C₂₈H₂₀N₅O₂P
• 分子量: 489.473
• InChiKey: FQXKOFLUIPSZOR-UHFFFAOYSA-N

物化性质

• 熔点：
  213.0-214.5 °C
• 沸点：
  699.9±65.0 °C(Predicted)
• 密度：
  1.313 g/cm3

计算性质

• 辛醇/水分配系数(LogP)：
  4.02
• 重原子数：
  36.0
• 可旋转键数：
  5.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  80.45
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  5-phenyl-2-(triphenyl-λ⁵-phosphanylideneamino)pyrrolo[3,4-d][1,2,3]triazole-4,6(2H,5H)-dione 在 盐酸 作用下， 以 水 为溶剂， 反应 48.0h， 生成 2-amino-5-phenylpyrrolo[3,4-d]triazole-4,6-dione
  参考文献：
  名称：

  Syntheses and structures of N-phenylmaleimidetriazoles and by-products

  摘要：

  N-苯基马来酰亚胺三唑衍生物的合成、性质和结构进行了描述。还讨论了中间体和副产品。1b. a = 43.997(7) Å，5.7610(9) Å，8.245(1) Å，β = 99.339(4)°，C2/c；2a. a = 13.646(4) Å，b = 7.744(2) Å，c = 10.612(3) Å，β = 91.979(6)°，P21/c。3a. a = 22.245(1) Å，b = 22.245(1) Å，10.010(1) Å，P42/n。3a′. a = 11.727(2) Å，b = 14.075(3) Å，c = 16.080(3) Å，α = 105.859(3)°，β = 105.331(3)°，γ = 98.187(3)°，P-1。3b. a = 8.561(3) Å，b = 14.755(5) Å，c = 22.771(7) Å，β = 97.006(5)°，P21/c。3c. a = 10.500(2) Å，b = 12.189(2) Å，c = 13.040(2) Å，α = 109.091(3)°，β = 106.089(3)°，γ = 101.022(3)°，P-1。8a. a = 16.389(8) Å，b = 5.749(3) Å，c = 19.316(3) Å，β = 97.467(9)°，P21/n。8b. a = 5.822(2) Å，b = 10.114(3) Å，c = 16.705(4) Å，α = 84.681(5)°，β = 82.840(5)°，γ = 75.769(4)°，P-1。9b. a = 11.251(1) Å，13.335(3) Å，13.376(3) Å，β = 102.456(4)°，P21/n。9c. a = 15.836(3) Å，b = 8.236(2) Å，c = 5.447(3) Å，β = 92.551(3)°，P21/c。10a. a = 13.177(2) Å，b = 14.597(2) Å，c = 5.5505(8) Å，β = 110.979(2)°，Cc。11a. a = 14.720(2) Å，b = 13.995(2) Å，c = 38.245(6) Å，β = 94.430(3)°，P21/n。12b. a = 15.067(5) Å，b = 20.378(6) Å，c = 8.669(5) Å，α = 99.16(4)°，β = 99.32(3)°，γ = 105.23(3)°，P-1。13b. a = 8.2824(6) Å，b = 10.5245(7) Å，c = 15.518(1) Å，α = 92.305(1)°，β = 100.473(1)°，γ = 100.124(1)°，P-1。15a. a = 15.357(3) Å，b = 7.778(2) Å，c = 22.957(2) Å，Pbca。16b. a = 18.0384(4) Å，b = 12.474(3) Å，c = 20.078(5) Å，Pbca。

  DOI：

  10.1007/s10870-005-1693-y
• 作为产物：
  描述：

  2,3-二氯-N-苯基马来酰亚胺 在 sodium azide 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 1.0h， 生成 5-phenyl-2-(triphenyl-λ⁵-phosphanylideneamino)pyrrolo[3,4-d][1,2,3]triazole-4,6(2H,5H)-dione
  参考文献：
  名称：

  Syntheses and structures of N-phenylmaleimidetriazoles and by-products

  摘要：

  N-苯基马来酰亚胺三唑衍生物的合成、性质和结构进行了描述。还讨论了中间体和副产品。1b. a = 43.997(7) Å，5.7610(9) Å，8.245(1) Å，β = 99.339(4)°，C2/c；2a. a = 13.646(4) Å，b = 7.744(2) Å，c = 10.612(3) Å，β = 91.979(6)°，P21/c。3a. a = 22.245(1) Å，b = 22.245(1) Å，10.010(1) Å，P42/n。3a′. a = 11.727(2) Å，b = 14.075(3) Å，c = 16.080(3) Å，α = 105.859(3)°，β = 105.331(3)°，γ = 98.187(3)°，P-1。3b. a = 8.561(3) Å，b = 14.755(5) Å，c = 22.771(7) Å，β = 97.006(5)°，P21/c。3c. a = 10.500(2) Å，b = 12.189(2) Å，c = 13.040(2) Å，α = 109.091(3)°，β = 106.089(3)°，γ = 101.022(3)°，P-1。8a. a = 16.389(8) Å，b = 5.749(3) Å，c = 19.316(3) Å，β = 97.467(9)°，P21/n。8b. a = 5.822(2) Å，b = 10.114(3) Å，c = 16.705(4) Å，α = 84.681(5)°，β = 82.840(5)°，γ = 75.769(4)°，P-1。9b. a = 11.251(1) Å，13.335(3) Å，13.376(3) Å，β = 102.456(4)°，P21/n。9c. a = 15.836(3) Å，b = 8.236(2) Å，c = 5.447(3) Å，β = 92.551(3)°，P21/c。10a. a = 13.177(2) Å，b = 14.597(2) Å，c = 5.5505(8) Å，β = 110.979(2)°，Cc。11a. a = 14.720(2) Å，b = 13.995(2) Å，c = 38.245(6) Å，β = 94.430(3)°，P21/n。12b. a = 15.067(5) Å，b = 20.378(6) Å，c = 8.669(5) Å，α = 99.16(4)°，β = 99.32(3)°，γ = 105.23(3)°，P-1。13b. a = 8.2824(6) Å，b = 10.5245(7) Å，c = 15.518(1) Å，α = 92.305(1)°，β = 100.473(1)°，γ = 100.124(1)°，P-1。15a. a = 15.357(3) Å，b = 7.778(2) Å，c = 22.957(2) Å，Pbca。16b. a = 18.0384(4) Å，b = 12.474(3) Å，c = 20.078(5) Å，Pbca。

  DOI：

  10.1007/s10870-005-1693-y