Chem
J-GLOBAL ID:200907026348670475   Nikkaji number:J2.552.813A

21,24,71,74,121,124,171,174-Octaethyl-22,23,172,173-tetrakis(benzylthio)-72,73:122,123-bis[[4,5-bis(methylthio)-1,3-dithiol-2-ylidene]methylenebisthio]phthalocyanine

21,24,71,74,121,124,171,174-オクタエチル-22,23,172,173-テトラキス(ベンジルチオ)-72,73:122,123-ビス[[4,5-ビス(メチルチオ)-1,3-ジチオール-2-イリデン]メチレンビスチオ]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: C88H82N8S16
Molecular formula furigana: C88-H82-N8-S16
Molecular weight: 1764.640
InChI: InChI=1S/C88H82N8S16/c1-13-49-57-59(51(15-3)67(103-43-47-37-29-23-30-38-47)65(49)101-41-45-33-25-21-26-34-45)75-90-73(57)89-74-58-50(14-2)66(102-42-46-35-27-22-28-36-46)68(104-44-48-39-31-24-32-40-48)52(16-4)60(58)76(91-74)93-78-62-54(18-6)70-72(108-86(106-70)88-111-83(99-11)84(100-12)112-88)56(20-8)64(62)80(95-78)96-79-63-55(19-7)71-69(53(17-5)61(63)77(92-75)94-79)105-85(107-71)87-109-81(97-9)82(98-10)110-87/h21-40H,13-20,41-44H2,1-12H3,(H2,89,90,91,92,93,94,95,96)
InChI key: QJBHVCFLUMWLPR-UHFFFAOYSA-N
SMILES: CCc1c(SCc2ccccc2)c(SCc2ccccc2)c(CC)c2/C/3=N/c4[nH]c(/N=c/5\nc(/N=c/6\[nH]/c(=N\C(=N3)c12)/c1c6c(CC)c(SCc2ccccc2)c(SCc2ccccc2)c1CC)c1c5c(CC)c2s/c(=C\3/SC(=C(SC)S3)SC)/sc2c1CC)c1c4c(CC)c2s/c(=C\3/SC(=C(SC)S3)SC)/sc2c1CC
Systematic name  (3):
  • 21,24,71,74,121,124,171,174-オクタエチル-22,23,172,173-テトラキス(ベンジルチオ)-72,73:122,123-ビス[[4,5-ビス(メチルチオ)-1,3-ジチオール-2-イリデン]メチレンビスチオ]フタロシアニン
  • 18,19,27,28-テトラキス(ベンジルスルファニル)-8,38-ビス[4,5-ビス(メチルスルファニル)-2H-1,3-ジチオール-2-イリデン]-5,11,17,20,26,29,35,41-オクタエチル-7,9,37,39-テトラチア-2,14,23,32,43,44,45,46-オクタアザウンデカシクロ[31.9.1.13,13.115,22.124,31.04,12.06,10.016,21.025,30.034,42.036,40]ヘキサテトラコンタ-1,3,5,10,12,14,16,18,20,22(45),23,25,27,29,31,33(43),34(42),35,40-ノナデカエン
  • 18,19,27,28-tetrakis(benzylsulfanyl)-8,38-bis[4,5-bis(methylsulfanyl)-2H-1,3-dithiol-2-ylidene]-5,11,17,20,26,29,35,41-octaethyl-7,9,37,39-tetrathia-2,14,23,32,43,44,45,46-octaazaundecacyclo[31.9.1.13,13.115,22.124,31.04,12.06,10.016,21.025,30.034,42.036,40]hexatetraconta-1,3,5,10,12,14,16,18,20,22(45),23,25,27,29,31,33(43),34(42),35,40-nonadecaene
Other name (1):
  • 21,24,71,74,121,124,171,174-Octaethyl-22,23,172,173-tetrakis(benzylthio)-72,73:122,123-bis[[4,5-bis(methylthio)-1,3-dithiol-2-ylidene]methylenebisthio]phthalocyanine
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