dimethyl 2,7-bis((4-(5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl)phenyl)buta-1,3-diynyl)-2',4a'-dimethyl-4a'H-spiro[fluorene-9,5'-pyrrolo[1,2-b]pyridazine]-6',7'-dicarboxylate | 1210518-81-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 蒽
• 英文名称: dimethyl 2,7-bis((4-(5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl)phenyl)buta-1,3-diynyl)-2',4a'-dimethyl-4a'H-spiro[fluorene-9,5'-pyrrolo[1,2-b]pyridazine]-6',7'-dicarboxylate
• CAS: 1210518-81-2
• 化学式: C₆₉H₅₄N₆O₆
• 分子量: 1063.22
• InChiKey: DBWIDDRXMNMSIP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.41
• 重原子数：
  81.0
• 可旋转键数：
  6.0
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  146.04
• 氢给体数：
  0.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  dimethyl 2,7-bis((4-(5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl)phenyl)buta-1,3-diynyl)-2',4a'-dimethyl-4a'H-spiro[fluorene-9,5'-pyrrolo[1,2-b]pyridazine]-6',7'-dicarboxylate 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Photochromism of dihydroindolizines. Part XVI: first attempts toward molecular wires comprising photochromic dihydro 5-azaindolizines and π-extended ethynyl and butadiynyl oxadiazole derivatives

  摘要：

  Eight new photochromic dihydro, 5-azaindolizines (DHAIs) linked with 2,5-diaryl-1,3,4-oxadiazole (OXD) derivatives containing terminal ethynes and butadiyne substituents on the fluorene part of the DHAI skeleton are synthesized via palladium-mediated coupling reaction pathways. Irradiation of the DHAI-OXD derivatives with polychromatic light affords red- and green-colored betaines. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.11.117
• 作为产物：
  描述：

  dimethyl 2,7-diiodo-2',4a'-dimethyl-4a'H-spiro[fluorene-9,5'-pyrrolo[1,2-b]pyridazine]-6',7'-dicarboxylate 、 2-(4-tert-butylphenyl)-5-4-(4-buta-1,3-diynylphenyl)-1,3,4-oxadiazole 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 5.0h， 以38%的产率得到dimethyl 2,7-bis((4-(5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl)phenyl)buta-1,3-diynyl)-2',4a'-dimethyl-4a'H-spiro[fluorene-9,5'-pyrrolo[1,2-b]pyridazine]-6',7'-dicarboxylate
  参考文献：
  名称：

  Photochromism of dihydroindolizines. Part XVI: first attempts toward molecular wires comprising photochromic dihydro 5-azaindolizines and π-extended ethynyl and butadiynyl oxadiazole derivatives

  摘要：

  Eight new photochromic dihydro, 5-azaindolizines (DHAIs) linked with 2,5-diaryl-1,3,4-oxadiazole (OXD) derivatives containing terminal ethynes and butadiyne substituents on the fluorene part of the DHAI skeleton are synthesized via palladium-mediated coupling reaction pathways. Irradiation of the DHAI-OXD derivatives with polychromatic light affords red- and green-colored betaines. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.11.117