zinc 3,7,13,17-tetramethyl-2,8,12,18-tetraethylporphyrin | 23231-95-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: zinc 3,7,13,17-tetramethyl-2,8,12,18-tetraethylporphyrin
• 英文别名: Zn(etioporphyrin II)；zinc(II)(2,8,12,18-tetramethyl-3,7,13,17-tetraethylphorphyrinate)
• CAS: 23231-95-0
• 化学式: C₃₂H₃₆N₄Zn
• 分子量: 542.055
• InChiKey: PAZVCAWENQEIGM-HMFWMICWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.99
• 重原子数：
  37.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  53.98
• 氢给体数：
  0.0
• 氢受体数：
  2.0

文献信息

• Electronic structure of metalloporphyrin π-anions
  作者：G.P. Gurinovich、I.F. Gurinovich、N.V. Ivashin、G.N. Sinyakov、A.M. Shulga、S.N. Terekhov、I.V. Filatov、K. Dzilinski

  DOI：10.1016/0022-2860(88)87026-1

  日期：1988.2

  characteristic changes in all the spectra and in the charge distribution. Hyperfine splitting in the ESR spectra of anion radicals of zinc complexes of monoaza- and diazaetioporphyrins is detected. ESR spectra are simulated on the basis of McConnel and Chesnut's relation and unpaired electron distribution. In 1 H NMR spectra of dianions large upfield shifts of proton signals under the influence of paramagnetic

  摘要 通过电子吸收光谱、ESR、1 H 和 13 C NMR、IR 和拉曼光谱研究了金属卟啉分子在金属卟啉溶液与 Na 和 K 金属接触过程中转化为单-和双-π-阴离子的过程。电荷分布通过 CNDO/2 方法计算。结果表明，阴离子的产生伴随着所有光谱和电荷分布的特征变化。检测到单氮杂和重氮杂卟啉的锌配合物的阴离子自由基的 ESR 光谱中的超精细分裂。ESR 谱是根据 McConnel 和 Chesnut 的关系和不成对电子分布模拟的。在双阴离子的 1 H NMR 谱中，观察到在顺磁环电流的影响下质子信号的大上场位移。中性卟啉的 13 C 化学位移与电荷分布相关，而相应的二价阴离子的化学位移由平均激发能、顺磁环电流和电子密度的变化决定。IR 和拉曼光谱的大部分波段在传递给阴离子时会发生低频偏移。综合分析揭示了分子特定键和整个电子结构变化的定性图片。这些数据通过二价阴离子中电子密度的量子化学计算得到证实。IR
• Synthesis, spectra, and complexing properties of polyoxyethylene-substituted 5,15-diphenylporphyrins
  作者：G. M. Mamardashvili、O. M. Kulikova、N. Zh. Mamardashvili、O. I. Koifman

  DOI：10.1134/s1070363207110217

  日期：2007.11

  Porphyrins with two opposite meso-phenyl substituents of the macroring linked via o-positions by polyoxyethylene bridges of various lengths were prepared. Their spectra and complexing properties toward Zn2+ and 1,4-diazabicyclo[2.2.2]octane were examined. The rate constants of formation and stability constants of the corresponding complexes were determined, and the concentration ranges of their formation were evaluated.
• Complexation of zinc octaalkylporphyrin with mono-, di-, and triethylenediamines in toluene
  作者：G. M. Mamardashvili、N. Zh. Mamardashvili、O. I. Koifman

  DOI：10.1134/s0036023607080104

  日期：2007.8

  The complexation of zinc octaalkylporphyrin with mono-, di-, and triethylenediamines in toluene was studied by spectrophotometry using the molar ratio method and by H-1 NMR. The effect of the structure of the two-center organic base on the formation of 1 : 1 or 2 : 1 metal porphyrin-ligand complex was established. The stability constants of the resulting complexes were calculated and the concentration ranges of their existence were determined.
• The effect of the structure of aliphatic diamines on their interaction with zinc porphyrinates
  作者：G. M. Mamardashvili、O. M. Kulikova、N. Zh. Mamardashvili、O. I. Koifman

  DOI：10.1134/s1070328408060067

  日期：2008.6

  The complex formation of zinc 2,8,12,18-tetramethyl-3,7,13,17-tetraethylporphyrinate, 5,17-bis(zinc 2,8,12,18-tetramethyl-3,7,13,17-tetraethyl-10-phenylporphyrinate)-25,27-dimethoxy-26,28-dihydroxycalic-[4]-arene, and 5,17-bis(zinc 2,8,12,18-tetramethyl-3,7,13,17-tetraethyl-10-phenylporphyrinate)-25,27-dimethoxy-26,28-crwon-[6]-calix-[4]-arene with 1,2-diaminoethane, 1,3-diaminopropane, and 1,2-di-(dimethylamino)ethane in toluene was studied by spectrophotometric molar ratio method and H-1 NMR. The effect of the diamine structure on the formation of "internal" and "external" porphyrinate-ligand complexes of the composition 1 :1 and 1 :2 was established. The stability constants of the complexes obtained were calculated and the concentration intervals of their formation were determined.