benzyl 5-[[3,4-dibromo-5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate | 606112-14-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: benzyl 5-[[3,4-dibromo-5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate
• CAS: 606112-14-5
• 化学式: C₃₆H₃₇Br₂N₃O₄
• 分子量: 735.515
• InChiKey: MGAWBLXBQBWCHT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.3
• 重原子数：
  45
• 可旋转键数：
  14
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  100
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  benzyl 5-[[3,4-dibromo-5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate 以100%的产率得到5-[[3,4-dibromo-5-[(5-carboxy-3-ethyl-4-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid
  参考文献：
  名称：

  β-Cyano meso-unsubstituted porphyrins for intramolecular charge transfer

  摘要：

  b-Cyano meso-unsubstituted porphyrin 10, synthesized via a '3+1' condensation using a bromotripyrrane, shows an effective charge transfer interaction across the porphyrin between electron-acceptor and -donor groups in beta-positions. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(03)01458-8
• 作为产物：
  描述：

  2,5-bis(5-benzyloxycarbonyl-3-ethyl-4-methyl-2-pyrrolylmethyl)pyrrole 在 N-溴代丁二酰亚胺(NBS) 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 以100%的产率得到benzyl 5-[[3,4-dibromo-5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate
  参考文献：
  名称：

  β-Cyano meso-unsubstituted porphyrins for intramolecular charge transfer

  摘要：

  b-Cyano meso-unsubstituted porphyrin 10, synthesized via a '3+1' condensation using a bromotripyrrane, shows an effective charge transfer interaction across the porphyrin between electron-acceptor and -donor groups in beta-positions. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(03)01458-8

文献信息

• β-Cyano meso-unsubstituted porphyrins for intramolecular charge transfer
  作者：Olivier Siri、Kevin M. Smith

  DOI：10.1016/s0040-4039(03)01458-8

  日期：2003.8

  b-Cyano meso-unsubstituted porphyrin 10, synthesized via a '3+1' condensation using a bromotripyrrane, shows an effective charge transfer interaction across the porphyrin between electron-acceptor and -donor groups in beta-positions. (C) 2003 Elsevier Ltd. All rights reserved.