5,8,14,17,23,26,32,35-Octa(propan-2-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[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(38),30(37),31,33,35-nonadecaene | 312493-02-0

• 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: 5,8,14,17,23,26,32,35-Octa(propan-2-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[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(38),30(37),31,33,35-nonadecaene
• CAS: 312493-02-0
• 化学式: C₅₆H₆₆N₈O₈
• 分子量: 979.189
• InChiKey: AEXUSFKNUKMQHU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.5
• 重原子数：
  72
• 可旋转键数：
  16
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  183
• 氢给体数：
  2
• 氢受体数：
  14

反应信息

• 作为反应物：
  描述：

  5,8,14,17,23,26,32,35-Octa(propan-2-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[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(38),30(37),31,33,35-nonadecaene 、 nickel(II) acetate tetrahydrate 以 N,N-二甲基甲酰胺 为溶剂， 以81%的产率得到Ni(octakis(isopropoxy)phthalocyanine)
  参考文献：
  名称：

  π-Complexes of Phthalocyanines and Metallophthalocyanines

  摘要：

  Addition of [Cp*Ru(MeCN)(3)]PF6 to M(PcOEt) (PcOEt = octakis(ethoxy)phthalocyanine; M = H-2,H- Ni (1), Cu, VO) in dichloromethane results in the formation of {Cp*Ru[eta (6)-M(PcOEt)]}PF6. The molecular structure of 1 reveals eta (6)-coordination of Cp*Ru2+ to one of the isoindole subunits of the phthalocyanine ligand. The crystal structure reveals the presence of two cofacially stacked Pc units in the asymmetric unit separated by 3.27-3.36 Angstrom. In [Cp*Ru(eta (6)-H2PcOEt)]PF6, two distinct N-H sites are apparent in the H-1 NMR and IR spectra, but only one is exchangeable. The coordinated macrocycle can be metalated. The UV and electrochemical data indicate that the pi -bonded metal center functions as an electron-donating substituent. Luminescence studies indicate that the eta (6)-coordination quenches fluorescence to a lesser degree than coordination of metals into the N-4 pocket of the phthalocyanine subunit.

  DOI：

  10.1021/om000467i