1-[Bis[3,5-bis(2,6-dimethylphenyl)phenyl]-nitrososulfanylmethyl]-3,5-bis(2,6-dimethylphenyl)benzene | 320577-61-5

• 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: 1-[Bis[3,5-bis(2,6-dimethylphenyl)phenyl]-nitrososulfanylmethyl]-3,5-bis(2,6-dimethylphenyl)benzene
• CAS: 320577-61-5
• 化学式: C₆₇H₆₃NOS
• 分子量: 930.309
• InChiKey: RXHKPOXBFIDQIL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  19
• 重原子数：
  70
• 可旋转键数：
  10
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  54.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-[Bis[3,5-bis(2,6-dimethylphenyl)phenyl]-nitrososulfanylmethyl]-3,5-bis(2,6-dimethylphenyl)benzene 在 dinitrogen tetraoxide 作用下， 以 氘代氯仿 为溶剂， 以57%的产率得到2-[3-[bis[3,5-bis(2,6-dimethylphenyl)phenyl]-nitrosulfanylmethyl]-5-(2,6-dimethylphenyl)phenyl]-1,3-dimethylbenzene
  参考文献：
  名称：

  Synthesis and crystal structure of a stable S-nitrosothiol bearing a novel steric protection group and of the corresponding S-nitrothiol

  摘要：

  The molecular structure of a stable S-nitrosothiol bearing a novel trityl-type steric protection group was established by X-ray crystallographic analysis together with that of the corresponding S-nitrothiol. It was found that the S-nitrosothiol exists as a mixture of the syn and anti isomers with respect to the C-S-N-O linkage in the crystalline state, in agreement with the theoretical calculation on Ph3CSNO. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(00)01487-8
• 作为产物：
  描述：

  Tris-(2,6,2'',6''-tetramethyl-[1,1';3',1'']terphenyl-5'-yl)-methanethiol 在 亚硝酸特丁酯 作用下， 以 氘代氯仿 为溶剂， 以72%的产率得到1-[Bis[3,5-bis(2,6-dimethylphenyl)phenyl]-nitrososulfanylmethyl]-3,5-bis(2,6-dimethylphenyl)benzene
  参考文献：
  名称：

  Synthesis and crystal structure of a stable S-nitrosothiol bearing a novel steric protection group and of the corresponding S-nitrothiol

  摘要：

  The molecular structure of a stable S-nitrosothiol bearing a novel trityl-type steric protection group was established by X-ray crystallographic analysis together with that of the corresponding S-nitrothiol. It was found that the S-nitrosothiol exists as a mixture of the syn and anti isomers with respect to the C-S-N-O linkage in the crystalline state, in agreement with the theoretical calculation on Ph3CSNO. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(00)01487-8