2-phenyl-3,7,8,12,13,17,18-heptakis(octylsulfanyl)-5,10,15,20-21H,23H-porphyrazine | 1146970-04-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 2-phenyl-3,7,8,12,13,17,18-heptakis(octylsulfanyl)-5,10,15,20-21H,23H-porphyrazine
• 英文别名: 4,5,9,10,15,19,20-Heptakis(octylsulfanyl)-14-phenyl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8(23),9,11,13,15,18(21),19-undecaene；4,5,9,10,15,19,20-heptakis(octylsulfanyl)-14-phenyl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8(23),9,11,13,15,18(21),19-undecaene
• CAS: 1146970-04-8
• 化学式: C₇₈H₁₂₆N₈S₇
• 分子量: 1400.37
• InChiKey: IZYGCVYPKUVLJD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  30.6
• 重原子数：
  93
• 可旋转键数：
  57
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.72
• 拓扑面积：
  286
• 氢给体数：
  2
• 氢受体数：
  13

反应信息

• 作为产物：
  描述：

  2-bromo-3,7,8,12,13,17,18-heptakis(octylsulfanyl)-5,10,15,20-21H,23H-porphyrazine 、 苯硼酸 在 四(三苯基膦)钯 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 18.0h， 以20%的产率得到2-phenyl-3,7,8,12,13,17,18-heptakis(octylsulfanyl)-5,10,15,20-21H,23H-porphyrazine
  参考文献：
  名称：

  Columnar Discotic Mesophases from Novel Non-symmetrically Substituted (Octylsulfanyl) Porphyrazines

  摘要：

  Synthesis and mesomorphism of novel non-symmmetric mono beta-aryl (octylsulfanyl)porphyrazines and their Ni(II) complexes were reported. A recently disclosed asymmetrization procedure led to mono beta-bromo substituted porphyrazines, which provided access to aryl substituted derivatives through Suzuki cross-coupling. UV-Vis spectroscopy showed a bathochromic shift for bromine and aryl substituted nickel complexes. Optical Microscopy and DSC showed that Br derivatives 3a-3b and H-heptakis Ni(II) complex 2b display two columnar mesophases (Col(h) and Col,) stable even at RT and a wide Delta T (100 degrees C). Introduction of the aryl substituent on the macrocycle caused the appearance of only the Col(h) mesophase and lower Delta T.

  DOI：

  10.1080/15421400701834088

文献信息

• Columnar Discotic Mesophases from Novel Non-symmetrically Substituted (Octylsulfanyl) Porphyrazines
  作者：Sandra Belviso、Mario Amati、Margherita De Bonis、Francesco Lelj

  DOI：10.1080/15421400701834088

  日期：2008.2.6

  Synthesis and mesomorphism of novel non-symmmetric mono beta-aryl (octylsulfanyl)porphyrazines and their Ni(II) complexes were reported. A recently disclosed asymmetrization procedure led to mono beta-bromo substituted porphyrazines, which provided access to aryl substituted derivatives through Suzuki cross-coupling. UV-Vis spectroscopy showed a bathochromic shift for bromine and aryl substituted nickel complexes. Optical Microscopy and DSC showed that Br derivatives 3a-3b and H-heptakis Ni(II) complex 2b display two columnar mesophases (Col(h) and Col,) stable even at RT and a wide Delta T (100 degrees C). Introduction of the aryl substituent on the macrocycle caused the appearance of only the Col(h) mesophase and lower Delta T.