(5,10,15,20-tetraphenyl-2:3,7:8,12:13,17:18-butanoporphyrinato)nickel(II) | 130244-03-0

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: (5,10,15,20-tetraphenyl-2:3,7:8,12:13,17:18-butanoporphyrinato)nickel(II)
• 英文别名: nickel(II) tetracyclohexenyltetraphenylporphyrin；(TPBP)Ni
• CAS: 130244-03-0
• 化学式: C₆₀H₅₂N₄Ni
• 分子量: 887.79
• InChiKey: YDLVKPOCWFNTED-DSQAXVOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  (5,10,15,20-tetraphenyl-2:3,7:8,12:13,17:18-butanoporphyrinato)nickel(II) 、 氧气 在 m-chloroperoxobenzoic acid 作用下， 以 吡啶 为溶剂， 以82%的产率得到Ni(II) benzoylbiliverdin
  参考文献：
  名称：

  未癸取代的金属-苯甲酰基胆红素的合成和电化学。

  摘要：

  在NaNO2 / TFA和空气存在下，由十二取代的卟啉6氧化，然后金属化或Ni（II）或Cu（II）反应，高产率地制备金属-苯甲酰胆红素9、10和11据报道在空气中吡啶中有6与间氯过氧苯甲酸的配合物。介绍并讨论了配合物9和10的X射线结构以及金属-苯甲酰胆色素9-11的电化学和光谱电化学。

  DOI：

  10.1021/ic050841c
• 作为产物：
  描述：

  2:3,7:8,12:13,17:18-tetrabutanoporphyrin 、 nickel diacetate 以 甲醇 、 氯仿 、 溶剂黄146 为溶剂， 生成 (5,10,15,20-tetraphenyl-2:3,7:8,12:13,17:18-butanoporphyrinato)nickel(II)
  参考文献：
  名称：

  Relationships between structural parameters and Raman frequencies for some planar and nonplanar nickel(II) porphyrins

  摘要：

  Molecular mechanics calculations, based on a force field derived from a previously published normal coordinate analysis for NiOEP (1) and the X-ray structure of NiOEP B triclinic form, have been used to predict the structures of NiTPP (2), NiP(3), and several recently synthesized nickel porphyrins which bear alkyl or phenyl groups at all 12 peripheral positions (4-10). These calculations predict that porphyrins 4 (NiOMTPP),5 (NiOETPP), 6 (NiOPTPP), 7 (NiDPP),9 (NiTC6TPP), and 10 (NiTC7TPP) adopt a saddle conformation with varying degrees of nonplanarity of the macrocycle. To evaluate the accuracy of these calculations, a single-crystal X-ray structure of the porphyrin with the most nonplanar calculated structure (NiOPTPP) was determined. The agreement between observed and calculated structures is good, both in terms of the general molecular conformation and more subtle structural differences such as a decrease in core size and increase in the C-alpha-NC-alpha bond angle compared to planar nickel porphyrins. The structural parameters obtained from these calculations were then used to investigate the relationship between core size and the frequency of the structure-sensitive Raman lines (nu-4, nu-3, nu-2, and nu-19). The linear relationship between core size and Raman frequency has a positive slope, in contrast to the negative slope exhibited by the usual core size-Raman frequency relationship. Thus it is not the core size that determines the frequencies of the structure-sensitive Raman lines. On the other hand, the linear correlation between the C-alpha-NC-alpha angle and Raman frequency has a negative slope for both the nickel porphyrins used in this study and the metalloporphyrins of the conventional core-size relationship, suggesting a more direct relationship between this angle and the marker line frequencies.

  DOI：

  10.1021/ja00011a004