2,4,8,10-Tetramethyl-6-[[13-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]oxy]benzo[d][1,3,2]benzodioxaphosphepine | 1312012-17-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 蒽
• 英文名称: 2,4,8,10-Tetramethyl-6-[[13-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]oxy]benzo[d][1,3,2]benzodioxaphosphepine
• CAS: 1312012-17-1
• 化学式: C₅₂H₄₄O₆P₂
• 分子量: 826.865
• InChiKey: YDZRHMUSNVBUFU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.3
• 重原子数：
  60
• 可旋转键数：
  4
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  71
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  一氧化碳 、 2,4,8,10-Tetramethyl-6-[[13-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]oxy]benzo[d][1,3,2]benzodioxaphosphepine 、 chlorobis(cyclooctene)-iridium(I) dimer 以 乙腈 、 二氯甲烷 为溶剂， 反应 2.0h， 以92%的产率得到
  参考文献：
  名称：

  Inter- and Intramolecular Interactions in Triptycene-Derived Bisphosphite Hydroformylation Catalysts: Structures, Energies, and Caveats for DFT-Assisted Ligand Design

  摘要：

  The hydroformylation catalyst (L)RhH(CO)(2), with a triptycene-derived bisphosphite ligand, and its iridium analogue were studied in solution, in the solid state, and computationally (DFT) in order to determine their molecular structures and to understand the equilibria between isomers. The predicted intramolecular distance of the two biphenyl side groups of these ligands strongly depends upon the treatment of inter- and intramolecular noncovalent interactions. A balanced treatment of these "weak" interactions is a prerequisite for obtaining reasonable structures and consequently also for determining relative energies of the different P-coordination modes. Low-temperature NMR studies confirm the equilibrium between axial-equatorial and equatorial-equatorial isomers in solution and have been used to estimate their relative stability in the equilibrium.

  DOI：

  10.1021/om301027x