(1S,2R)-13-(2,3,4,5,6-pentafluorophenyl)-12,14-diazapentacyclo[12.9.0.02,12.06,11.015,20]tricosa-6,8,10,15,17,19-hexaene | 1240789-17-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• 英文名称: (1S,2R)-13-(2,3,4,5,6-pentafluorophenyl)-12,14-diazapentacyclo[12.9.0.02,12.06,11.015,20]tricosa-6,8,10,15,17,19-hexaene
• CAS: 1240789-17-6
• 化学式: C₂₇H₂₃F₅N₂
• 分子量: 470.485
• InChiKey: IEJHWVRWBPWRKW-NNJHRLFQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.4
• 重原子数：
  34
• 可旋转键数：
  1
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  6.5
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  (1S,2R)-13-(2,3,4,5,6-pentafluorophenyl)-12,14-diazapentacyclo[12.9.0.02,12.06,11.015,20]tricosa-6,8,10,15,17,19-hexaene 、 chloro(1,5-cyclooctadiene)rhodium(I) dimer 以 苯 为溶剂， 生成 [(1,5-cyclooctadiene)RhCl(C21H22N2)]
  参考文献：
  名称：

  Synthesis and Structures of Fused N-Heterocylic Carbenes and Their Rhodium Complexes

  摘要：

  New procedures for the synthesis of N-heterocyclic carbenes with multiple fused rings have been developed utilizing a key ring-closing metathesis step. Rhodium complexes were obtained via the pentafluorophenyl carbene adducts. Solid-state structural behaviors of the new carbene ligands were analyzed via X-ray crystallography.

  DOI：

  10.1021/om100262x
• 作为产物：
  描述：

  (1S,2R)-13-(2,3,4,5,6-pentafluorophenyl)-12,14-diazapentacyclo[12.9.0.02,12.06,11.015,20]tricosa-4,6,8,10,15,17,19,21-octaene 在 palladium on carbon 、 氢气 作用下， 以 乙酸乙酯 为溶剂， 以90%的产率得到(1S,2R)-13-(2,3,4,5,6-pentafluorophenyl)-12,14-diazapentacyclo[12.9.0.02,12.06,11.015,20]tricosa-6,8,10,15,17,19-hexaene
  参考文献：
  名称：

  Synthesis and Structures of Fused N-Heterocylic Carbenes and Their Rhodium Complexes

  摘要：

  New procedures for the synthesis of N-heterocyclic carbenes with multiple fused rings have been developed utilizing a key ring-closing metathesis step. Rhodium complexes were obtained via the pentafluorophenyl carbene adducts. Solid-state structural behaviors of the new carbene ligands were analyzed via X-ray crystallography.

  DOI：

  10.1021/om100262x

文献信息

• Synthesis and Structures of Fused N-Heterocylic Carbenes and Their Rhodium Complexes
  作者：Jean Li、Ian C. Stewart、Robert H. Grubbs

  DOI：10.1021/om100262x

  日期：2010.9.13

  New procedures for the synthesis of N-heterocyclic carbenes with multiple fused rings have been developed utilizing a key ring-closing metathesis step. Rhodium complexes were obtained via the pentafluorophenyl carbene adducts. Solid-state structural behaviors of the new carbene ligands were analyzed via X-ray crystallography.