32,36,39,43-Tetraethyl-6,7,15,16,24,25-hexaoctoxy-34,41-dithia-2,11,20,29,45,46,47,48-octazaundecacyclo[28.14.1.13,10.112,19.121,28.04,9.013,18.022,27.031,44.033,42.035,40]octatetraconta-1,3(48),4,6,8,10,12,14,16,18,21(46),22,24,26,28,30(45),31,33(42),35(40),36,38,43-docosaene-37,38-dicarbonitrile | 1210359-89-9

• 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: 32,36,39,43-Tetraethyl-6,7,15,16,24,25-hexaoctoxy-34,41-dithia-2,11,20,29,45,46,47,48-octazaundecacyclo[28.14.1.13,10.112,19.121,28.04,9.013,18.022,27.031,44.033,42.035,40]octatetraconta-1,3(48),4,6,8,10,12,14,16,18,21(46),22,24,26,28,30(45),31,33(42),35(40),36,38,43-docosaene-37,38-dicarbonitrile
• 英文别名: 32,36,39,43-tetraethyl-6,7,15,16,24,25-hexaoctoxy-34,41-dithia-2,11,20,29,45,46,47,48-octazaundecacyclo[28.14.1.13,10.112,19.121,28.04,9.013,18.022,27.031,44.033,42.035,40]octatetraconta-1,3(48),4,6,8,10,12,14,16,18,21(46),22,24,26,28,30(45),31,33(42),35(40),36,38,43-docosaene-37,38-dicarbonitrile
• CAS: 1210359-89-9
• 化学式: C₉₆H₁₃₀N₁₀O₆S₂
• 分子量: 1584.28
• InChiKey: HMMSEGVDVFWKPZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  31.5
• 重原子数：
  114
• 可旋转键数：
  52
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  263
• 氢给体数：
  2
• 氢受体数：
  16

反应信息

• 作为产物：
  描述：

  2,3,7,8-tetracyano-1,4,6,9-tetraethylthianthrene 、 4,5-二辛氧基-1,2-苯二甲腈 在 lithium 、 盐酸 作用下， 以 戊醇 、 水 为溶剂， 反应 1.0h， 以26%的产率得到2,3,9,10,16,17,23,24-八辛氧基-29H,-31H-酞菁染料
  参考文献：
  名称：

  Photolytic Preparation of Tetrabromothianthrene and Its Transformation to Dinuclear Phthalocyanines

  摘要：

  Photolysis of dibromobenzotrithiole (1) and tetrabromodibenzotetrathiocin (4) in CH2Cl2 produced tetrabromothianthrene (2). Compound (2) was treated with CuCN in DMF at 150 degrees C to give tetracyanothianthrene (5). Dinuclear phthalocyanine (9) was constructed by treatment of a mixture of 5 and dioctoxyphthalonitrile (6) with lithium in n-pentanol.

  DOI：

  10.3987/com-09-s(s)53

文献信息

• Photolytic Preparation of Tetrabromothianthrene and Its Transformation to Dinuclear Phthalocyanines
  作者：Takeshi Kimura、Takeru Obonai、Takayuki Nozaki、Kenji Matsui、Toshiharu Namauo、Akio Yamakawa、Yutaka Takaguchi

  DOI：10.3987/com-09-s(s)53

  日期：——

  Photolysis of dibromobenzotrithiole (1) and tetrabromodibenzotetrathiocin (4) in CH2Cl2 produced tetrabromothianthrene (2). Compound (2) was treated with CuCN in DMF at 150 degrees C to give tetracyanothianthrene (5). Dinuclear phthalocyanine (9) was constructed by treatment of a mixture of 5 and dioctoxyphthalonitrile (6) with lithium in n-pentanol.