5,10,15,20-tetrakis(pentyl)-21H,23H-porphine | 106456-89-7

• 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: 5,10,15,20-tetrakis(pentyl)-21H,23H-porphine
• 英文别名: 5,10,15,20-tetrapentylporphyrin；meso-tetra(pentyl)porphyrin；meso-tetrapentylporphyrin；meso-tetrabutylporphyrin
• CAS: 106456-89-7
• 化学式: C₄₀H₅₄N₄
• 分子量: 590.896
• InChiKey: WJGOUPIQUOLWJM-KFTIYRJLSA-N

物化性质

• 熔点：
  112 °C
• 沸点：
  867.8±65.0 °C(Predicted)
• 密度：
  1.057±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  11.59
• 重原子数：
  44.0
• 可旋转键数：
  16.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  57.36
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  5,10,15,20-tetrakis(pentyl)-21H,23H-porphine 在 zinc diacetate 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 1.0h， 以88%的产率得到[5,10,15,20-tetrakis(pentyl)-21H,23H-porphinato]zinc
  参考文献：
  名称：

  亚酞菁-三苯胺-锌卟啉的超分子四联体配位富勒烯作为“天线反应中心”模拟物：在非极性溶剂中形成长寿命的电荷分离态

  摘要：

  我们在此报告了自组装供体-受体四元组的长寿命电荷分离状态的形成，该状态是通过富勒吡咯烷的轴向配位与咪唑配位配体（C 60 Im）附加到亚酞菁的锌中心上而形成的。三苯胺-锌卟啉（SubPc-TPA-ZnP），作为模拟甲苯的电荷稳定天线反应中心。亚酞菁和三苯胺实体具有其高能单重态，可作为能量传输天线单元来生产单重态卟啉锌。自组装四分体的形成常数确定为1.0×10 4  M -1，表明有中等稳定的复合物形成。使用从头算B3LYP / 6-31G方法检查了共价连接的SubPc-TPA-ZnP三联体和自组装的SubPc-TPA-ZnP：C 60 Im四联体的几何和电子结构。在ZnP和TPA实体上发现大部分占据最高的前沿分子轨道，而在富勒烯实体上发现最低的未被占据分子轨道，这表明形成了自由基离子对（SubPc–TPA–ZnP 。+：C 60毫米-）。氧化还原测量表明，甲苯中自由基离子对的能级低于锌卟啉

  DOI：

  10.1002/chem.201000045
• 作为产物：
  描述：

  meso-pentyldipyrromethane 在 三氟乙酸 、 2,3-二氯-5,6-二氰基-1,4-苯醌 作用下， 以 二氯甲烷 为溶剂， 反应 0.5h， 以25%的产率得到5,10,15,20-tetrakis(pentyl)-21H,23H-porphine
  参考文献：
  名称：

  Effects of aldehyde or dipyrromethane substituents on the reaction course leading to meso-substituted porphyrins

  摘要：

  To better understand the effects of diverse substituents on reactions leading to porphyrins, pyrrole + aldehyde condensations and related reactions of dipyrromethanes were examined. The course of pyrrole + aldehyde condensations was investigated by monitoring the yield of porphyrin (by UV-Vis spectroscopy), reaction of aldehyde (by TLC), and changes in the composition of oligomers (by laser desorption mass spectrometry). Reaction reversibility was examined via exchange experiments. Reversibility of reactions leading to porphyrin was further probed with studies of dipyrromethanes. The reaction course was found to depend on the nature of the substituent and the acid catalyst. Alkyl or electron-donating substituents displayed levels of reversibility (exchange/scrambling) on par or greater than that of the pbenyl substituent, whereas electron-withdrawing or sterically bulky substituents exhibited little to no reversibility. The results obtained provide insight into the electronic and steric effects of different substituents and should facilitate the design of synthetic plans for preparing porphyrinic macrocycles. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2004.09.081

文献信息

• Quinolinone derivatives
  申请人：Chiron Coporation

  公开号：US20030028018A1

  公开（公告）日：2003-02-06

  Organic compounds having the formulas I and II are provided where the variables have the values described herein. 1 Pharmaceutical formulations include the organic compounds or pharmaceutically acceptable salts thereof and a pharmaceutically acceptable carrier and may be prepared by mixing the organic compounds or pharmaceutically acceptable salts of the organic compounds with a carrier and water. A method of treating a patient includes administering a pharmaceutical formulation according to the invention to a patient in need thereof.

  提供具有公式I和II的有机化合物，其中变量具有本文所述的值。药物制剂包括所述有机化合物或其药物可接受的盐和药物可接受的载体，可以通过将有机化合物或有机化合物的药物可接受的盐与载体和水混合来制备。治疗患者的方法包括向需要治疗的患者施用根据本发明制备的药物制剂。
• Exploiting novel process windows for the synthesis of meso-substituted porphyrins under continuous flow conditions
  作者：Patrícia B. Momo、Barbara S. Bellete、Timothy J. Brocksom、Rodrigo O. M. A. de Souza、Kleber T. de Oliveira

  DOI：10.1039/c5ra16962c

  日期：——

  Porphyrin synthesis by classical methods frequently involves the use of high temperatures, toxic and dangerous reagents yielding the product in very low amounts and with poor scalability. Herein, we have studied the synthesis of meso-substituted porphyrins under continuous flow conditions, thus demonstrating scale-up for the porphyrin synthesis in a safe, cost-competitive, highly pure, reproducible

  通过经典方法合成的卟啉通常涉及使用高温，有毒和危险的试剂，从而以极低的量和可扩展性生产该产品。本文中，我们研究了在连续流动条件下内消旋取代卟啉的合成，从而证明了以安全，具有成本竞争力，高纯度，可重现和稳定的方式扩大卟啉的合成规模。
• Heterocyclic compounds
  申请人：——

  公开号：US20020103230A1

  公开（公告）日：2002-08-01

  Organic compounds having the structural formulas I, II, and III are provided where the variables have the values described herein and R 1 and R 2 in structure I join together to form a 5 to 7 membered substituted or unsubstituted ring including at least one O, N, or S atom, and Z is an O, S, NH or NR group in structures I and II. 1 Pharmaceutical formulations include the organic compound or a pharmaceutically acceptable salt thereof and a pharmaceutically acceptable carrier. A method of treating a patient includes administering a pharmaceutical formulation according to the invention to a patient in need thereof.

  提供了具有结构式I、II和III的有机化合物，其中变量具有此处描述的值，结构I中的R1和R2相结合形成一个含有至少一个O、N或S原子的5至7成员取代或未取代环，Z在结构I和II中是O、S、NH或NR基团。药物制剂包括该有机化合物或其药学上可接受的盐以及药学上可接受的载体。一种治疗患者的方法包括向需要的患者施用根据本发明的药物制剂。
• METHODS AND COMPOSITIONS COMPRISING MACROCYCLES
  申请人：Nocera Daniel G.

  公开号：US20110144324A1

  公开（公告）日：2011-06-16

  The present invention relates generally to methods and compositions comprising macrocycles. In some embodiments, the present invention provides methods for modifying macrocycles comprising a pendant group. In some cases, the pendent group comprises a hydrolyzable group. The present invention also provides methods for metallating a macrocycle using microwave energy, in some embodiments.

  本发明通常涉及包含大环的方法和组合物。在某些实施方式中，本发明提供了用于修改具有挂链基团的大环的方法。在某些情况下，挂链基团包括可水解基团。本发明还提供了在某些实施方式中使用微波能量对大环进行金属化的方法。
• Porphyrin Synthesis in Clay Nanospaces
  作者：Makoto Onaka、Tomotaka Shinoda、Yusuke Izumi、Ernest Nolen

  DOI：10.1246/cl.1993.117

  日期：1993.1

  meso-Tetraalkylporphyrins were synthesized in good yields from aliphatic aldehydes and pyrrole by using the clay, montmorillonite K10. The nanometer size porous structures of K10 provide suitable reaction media for polymerization-cyclization condensations of aldehyde and pyrrole.

  使用粘土蒙脱石 K10 从脂肪醛和吡咯合成内消旋四烷基卟啉，收率良好。K10 的纳米尺寸多孔结构为醛和吡咯的聚合-环化缩合提供了合适的反应介质。