Chem
J-GLOBAL ID：200907096579167332   Nikkaji number：J2.201.221E

21,24,71,74,121,124,171,174-Octabutyl-22,23:72,73:122,123:172,173-tetrapertrithiophthalocyanine

21,24,71,74,121,124,171,174-オクタブチル-22,23:72,73:122,123:172,173-テトラペルトリチオフタロシアニン
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C64H74N8S12
Molecular formula furigana： C64-H74-N8-S12
Molecular weight： 1340.070
InChI： InChI=1S/C64H74N8S12/c1-9-17-25-33-41-42(34(26-18-10-2)50-49(33)73-81-74-50)58-65-57(41)69-59-43-35(27-19-11-3)51-52(76-82-75-51)36(28-20-12-4)44(43)61(66-59)71-63-47-39(31-23-15-7)55-56(80-84-79-55)40(32-24-16-8)48(47)64(68-63)72-62-46-38(30-22-14-6)54-53(77-83-78-54)37(29-21-13-5)45(46)60(67-62)70-58/h9-32H2,1-8H3,(H2,65,66,67,68,69,70,71,72)
InChI key： OVHKFFWUBKAIQB-UHFFFAOYSA-N
SMILES： CCCCc1c2SSSc2c(CCCC)c2/C/3=N/c4[nH]c(/N=C/5\N=C(/N=c/6\[nH]/c(=N\C(=N3)c12)/c1c6c(CCCC)c2SSSc2c1CCCC)c1c5c(CCCC)c2SSSc2c1CCCC)c1c4c(CCCC)c2SSSc2c1CCCC
Systematic name  (5)：
  • 21,24,71,74,121,124,171,174-オクタブチル-22,23:72,73:122,123:172,173-テトラペルトリチオフタロシアニン
  • 21,24,71,74,121,124,171,174-オクタブチル-22,23:72,73:122,123:172,173-テトラ(1,2,3-トリチアプロパン-1,3-ジイル)フタロシアニン
  • 21,24,71,74,121,124,171,174-オクタブチル-22,23:72,73:122,123:172,173-テトラキス(ペルトリチオ)フタロシアニン
  • 5,11,17,23,29,35,41,47-オクタブチル-7,8,9,19,20,21,31,32,33,43,44,45-ドデカチア-2,14,26,38,49,50,51,52-オクタアザトリデカシクロ[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]ドペンタコンタ-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-ノナデカエン
  • 5,11,17,23,29,35,41,47-octabutyl-7,8,9,19,20,21,31,32,33,43,44,45-dodecathia-2,14,26,38,49,50,51,52-octaazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene
Other name (3)：
  • 21,24,71,74,121,124,171,174-Octabutyl-22,23:72,73:122,123:172,173-tetrapertrithiophthalocyanine
  • 21,24,71,74,121,124,171,174-Octabutyl-22,23:72,73:122,123:172,173-tetra(1,2,3-trithiapropane-1,3-diyl)phthalocyanine
  • 21,24,71,74,121,124,171,174-Octabutyl-22,23:72,73:122,123:172,173-tetrakis(pertrithio)phthalocyanine
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