(1R,8S,9R)-8-[2-[2-[[3,5-bis[2-[2-[(1R,8S,9R)-10,10-dimethyl-5-phenyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-8-yl]ethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl]-10,10-dimethyl-5-phenyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene | 749250-92-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: (1R,8S,9R)-8-[2-[2-[[3,5-bis[2-[2-[(1R,8S,9R)-10,10-dimethyl-5-phenyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-8-yl]ethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl]-10,10-dimethyl-5-phenyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene
• CAS: 749250-92-8
• 化学式: C₇₅H₈₇N₃O₆
• 分子量: 1126.53
• InChiKey: YRUBIGCBWZYVOF-UVLBAZBUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.3
• 重原子数：
  84
• 可旋转键数：
  27
• 环数：
  16.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  94
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  iridium(III) acetylacetonate 、 (1R,8S,9R)-8-[2-[2-[[3,5-bis[2-[2-[(1R,8S,9R)-10,10-dimethyl-5-phenyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-8-yl]ethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl]-10,10-dimethyl-5-phenyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene 以 乙二醇 为溶剂， 以18%的产率得到
  参考文献：
  名称：

  Diastereoselective Formation of Chiral Tris-Cyclometalated Iridium (III) Complexes:  Characterization and Photophysical Properties

  摘要：

  Chiral, facial tris-cyclometalated Ir(III) complexes, fac-Delta-Ir(pppy)(3), fac-Lambda-Ir(pppy)(3), fac-Lambda-IrL (where pppy is (8R,10R)-2-(2'-phenyl)-4,5-pinenopyridine and L is a tripodal ligand comprising three pppy moieties connected through a mesityl spacer) have been synthesized and characterized. In IrL, NMR and CD studies indicate that only one diastereomer is formed, with the A configuration at the metal center, whereas enantiopure pppy yields the fac-Lambda- and the fac-Delta-stereoisomer in a ratio 2:3. fac-Lambda-IrL was structurally characterized using X-ray crystallography. The luminescence properties including CPL, of the three complexes and their sensitivity to dioxygen were examined.

  DOI：

  10.1021/ja048655d
• 作为产物：
  描述：

  1,3,5-tris(7'-hydroxy-2',5'-dioxa-1'-heptyl)benzene tri(2'-tetrahydropyranyl) ether 在 盐酸 、 三乙胺 、 sodium iodide 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 乙腈 为溶剂， 反应 14.0h， 生成 (1R,8S,9R)-8-[2-[2-[[3,5-bis[2-[2-[(1R,8S,9R)-10,10-dimethyl-5-phenyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-8-yl]ethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl]-10,10-dimethyl-5-phenyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene
  参考文献：
  名称：

  Diastereoselective Formation of Chiral Tris-Cyclometalated Iridium (III) Complexes:  Characterization and Photophysical Properties

  摘要：

  Chiral, facial tris-cyclometalated Ir(III) complexes, fac-Delta-Ir(pppy)(3), fac-Lambda-Ir(pppy)(3), fac-Lambda-IrL (where pppy is (8R,10R)-2-(2'-phenyl)-4,5-pinenopyridine and L is a tripodal ligand comprising three pppy moieties connected through a mesityl spacer) have been synthesized and characterized. In IrL, NMR and CD studies indicate that only one diastereomer is formed, with the A configuration at the metal center, whereas enantiopure pppy yields the fac-Lambda- and the fac-Delta-stereoisomer in a ratio 2:3. fac-Lambda-IrL was structurally characterized using X-ray crystallography. The luminescence properties including CPL, of the three complexes and their sensitivity to dioxygen were examined.

  DOI：

  10.1021/ja048655d