zinc;(1R,38S)-10,11,19,20,28,29-hexa(butan-2-yloxy)-6,15,24,33,52,54-hexaza-51,53-diazanidatridecacyclo[36.6.6.15,34.17,14.116,23.125,32.02,37.04,35.08,13.017,22.026,31.039,44.045,50]tetrapentaconta-2(37),3,5,7(54),8,10,12,14,16,18,20,22,24,26,28,30,32(52),33,35,39(44),41,45,47,49-tetracosaene-40,43-dione | 1075721-98-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四吡咯及其衍生物
• 英文名称: zinc;(1R,38S)-10,11,19,20,28,29-hexa(butan-2-yloxy)-6,15,24,33,52,54-hexaza-51,53-diazanidatridecacyclo[36.6.6.15,34.17,14.116,23.125,32.02,37.04,35.08,13.017,22.026,31.039,44.045,50]tetrapentaconta-2(37),3,5,7(54),8,10,12,14,16,18,20,22,24,26,28,30,32(52),33,35,39(44),41,45,47,49-tetracosaene-40,43-dione
• CAS: 1075721-98-0
• 化学式: C₇₀H₇₀N₈O₈Zn
• 分子量: 1216.76
• InChiKey: DEBIQEUKMVQHHY-BWVUTQSASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.78
• 重原子数：
  87
• 可旋转键数：
  18
• 环数：
  14.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  169
• 氢给体数：
  0
• 氢受体数：
  16

反应信息

• 作为产物：
  描述：

  4,5-(sec-butyloxy)phthalonitrile 、 {5,10-[1,2]benzeno}-7,8-dicyano-5,10-dihydroanthracene-1,4-diyl-(2-methylpropanoate) 在 zinc diacetate 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 戊醇 为溶剂， 生成 ZINC;6,7,15,16,24,25,33,34-octa(butan-2-yloxy)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene 、 zinc;(1R,38S)-10,11,19,20,28,29-hexa(butan-2-yloxy)-6,15,24,33,52,54-hexaza-51,53-diazanidatridecacyclo[36.6.6.15,34.17,14.116,23.125,32.02,37.04,35.08,13.017,22.026,31.039,44.045,50]tetrapentaconta-2(37),3,5,7(54),8,10,12,14,16,18,20,22,24,26,28,30,32(52),33,35,39(44),41,45,47,49-tetracosaene-40,43-dione
  参考文献：
  名称：

  Novel Zinc Phthalocyanine-Benzoquinone Rigid Dyad and Its Photoinduced Electron Transfer Properties

  摘要：

  While preparing the first structurally rigid zinc phthalocyanine-benzoquinone (ZnPc-BQ) dyad as a model for photoinduced charge separation mimicking natural photosynthesis, a convenient method is developed for in situ generation of a benzoquinone chromophore in the dyad using an iso-butyryl mask. The dyad has no rotamers and possesses a fixed distance between ZnPc and BQ moieties (center-to-center and edge-to-edge distances are 9.40 and 2.14 angstrom, respectively). The dyad displays unusual electronic perturbation in the ground state, resulting from the interactions between Pc and BQ, and exhibits photoinduced electron transfer with a lifetime of 40 ps of the charged separated states. The steady-state fluorescence and electrochemical behavior of the dyad are evaluated. This study opens a route to subsequent dyads, triads, and complex architectures of electron donor-acceptor arrays with rigid structures and long charge separation states.

  DOI：

  10.1021/jo801293s