2,2,7,8,12,13,17,18-Octamethylchlorin | 78672-56-7

• 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: 2,2,7,8,12,13,17,18-Octamethylchlorin
• CAS: 78672-56-7
• 化学式: C₂₈H₃₂N₄
• 分子量: 424.589
• InChiKey: CIWLCPAEEYUBSO-XBAXCQOVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.08
• 重原子数：
  32.0
• 可旋转键数：
  0.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  57.36
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  5-<5-<(5-cyan-4,5-dihydro-4,4,5-trimethyl-1H-pyrrol-2(3H)-yliden)methyl>-3,4-dimethyl-2H-pyrrol-2-ylidenmethyl>-3,4-dimethyl-1H-pyrrol-2-carbonsaeure-ethylester 生成 2,2,7,8,12,13,17,18-Octamethylchlorin
  参考文献：
  名称：

  Montforts, Franz-Peter; Schwartz, Ulrich Manfred, Liebigs Annalen der Chemie, 1985, # 6, p. 1228 - 1253

  摘要：

  DOI：

文献信息

• Polarized Resonance Raman Spectroscopy Reveals Two Different Conformers of Metallo(II)octamethylchlorins in CS₂
  作者：Robert J. Lipski、Esko Unger、Reinhard Schweitzer-Stenner

  DOI：10.1021/jp9918858

  日期：1999.11.1

  We have for the first time measured and analyzed the Raman spectra of the model hydroporphyrins nickel(II) and copper(II) 2,2,7,8,12,13,17,18-octamethylchlorin in CS2, A detailed spectral analysis of the fingerprint region of nickel(II) chlorin revealed that a band at 1654 cm(-1) is composed of two sublines at 1654 and 1662 cm(-1). A novel normal coordinate analysis based on a transferrable force field derived from nickel(II) porphin, propane, and 2,2-dimethylpropane revealed that the respective normal mode is comparable with the porphyrin mode nu(10) despite significant localization effects due to the reduction of a pyrrole ring. The resonance excitation profile of the low-frequency subline of nu(10) is red-shifted with respect to that at higher frequencies. Hence, the two sublines can be interpreted as resulting from the coexistence of a nonplanar (ruffled) and a more planar conformer. The analysis of the nu(10) band of the copper(II) octamethylchlorin revealed that it is also composed of two sublines. The frequencies obtained are 1639 and 1645 cm(-1). Thus, evidence is provided that copper(II) chlorins can exist in a nonplanar conformation. These results underscore the notion that even in the absence of any steric interactions between substituents and the presence of metals with an optimal ionic radius pyrrole reduction significantly destabilizes the pi-electron system of the porphyrin macrocycle.
• Montforts, Franz-Peter, Angewandte Chemie, 1981, vol. 93, # 9, p. 795 - 796
  作者：Montforts, Franz-Peter

  DOI：——

  日期：——