2,3,9,10,16,17,23,24-octakis(octylthio)phthalocyaninatooxotitanium(IV) | 1256264-02-4

• 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: 2,3,9,10,16,17,23,24-octakis(octylthio)phthalocyaninatooxotitanium(IV)
• 英文别名: 6,7,15,16,24,25,33,34-Octakis(octylsulfanyl)-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;oxotitanium(2+)
• CAS: 1256264-02-4
• 化学式: C₉₆H₁₄₄N₈OS₈Ti
• 分子量: 1730.66
• InChiKey: SWJDRWSEHHGCGY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  33.63
• 重原子数：
  114
• 可旋转键数：
  64
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  299
• 氢给体数：
  0
• 氢受体数：
  17

反应信息

• 作为产物：
  描述：

  4,5-dioctylthiobenzene-1,2-dicarbonitrile 在 titanium(IV) isopropylate 、 尿素 作用下， 反应 24.0h， 以34%的产率得到2,3,9,10,16,17,23,24-octakis(octylthio)phthalocyaninatooxotitanium(IV)
  参考文献：
  名称：

  Solvent-Free Synthesis of Soluble, Near-IR Absorbing Titanyl Phthalocyanine Derivatives

  摘要：

  Solvent-free synthesis of a series of alkylthio-substituted titanyl phthalocyanine (TiOPc) derivatives starting from the corresponding phthalonitriles (Pn) is reported This methodology eliminates the formation of the unmetalated phthalocyanine (H2Pc), a side product that makes purification difficult The alkylthio groups on the reported derivatives enhance solubility in common organic solvents and shift the absorption to the near-IR region

  DOI：

  10.1021/jo1011637

文献信息

• Solvent-Free Synthesis of Soluble, Near-IR Absorbing Titanyl Phthalocyanine Derivatives
  作者：Mayank Mayukh、Clarissa M. Sema、Jessica M. Roberts、Dominic V. McGrath

  DOI：10.1021/jo1011637

  日期：2010.11.19

  Solvent-free synthesis of a series of alkylthio-substituted titanyl phthalocyanine (TiOPc) derivatives starting from the corresponding phthalonitriles (Pn) is reported This methodology eliminates the formation of the unmetalated phthalocyanine (H2Pc), a side product that makes purification difficult The alkylthio groups on the reported derivatives enhance solubility in common organic solvents and shift the absorption to the near-IR region