Chem
J-GLOBAL ID：201707000753167628   Nikkaji number：J3.622.335I

1,1-[[21,24-Dibutyl-72,73,122,123,172,173-hexakis(2,6-dimethylphenoxy)phthalocyanine-22,23-diyl]bisthio]-2,2-[[1,2-bis(methylthio)vinylene]bisthio]ethene

1,1-[[21,24-ジブチル-72,73,122,123,172,173-ヘキサキス(2,6-ジメチルフェノキシ)フタロシアニン-22,23-ジイル]ビスチオ]-2,2-[[1,2-ビス(メチルチオ)ビニレン]ビスチオ]エテン
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： C94H86N8O6S6
Molecular formula furigana： C94-H86-N8-O6-S6
Molecular weight： 1616.130
InChI： InChI=1S/C94H86N8O6S6/c1-17-19-39-59-73-74(60(40-20-18-2)82-81(59)111-93(112-82)94-113-91(109-15)92(110-16)114-94)90-101-88-66-46-72(108-80-57(13)37-26-38-58(80)14)70(106-78-53(9)33-24-34-54(78)10)44-64(66)86(99-88)97-84-62-42-68(104-76-49(5)29-22-30-50(76)6)67(103-75-47(3)27-21-28-48(75)4)41-61(62)83(95-84)96-85-63-43-69(105-77-51(7)31-23-32-52(77)8)71(107-79-55(11)35-25-36-56(79)12)45-65(63)87(98-85)100-89(73)102-90/h21-38,41-46H,17-20,39-40H2,1-16H3,(H2,95,96,97,98,99,100,101,102)
InChI key： DZPXDLKANOPQAT-UHFFFAOYSA-N
SMILES： CCCCc1c2s/c(=C\3/SC(=C(SC)S3)SC)/sc2c(CCCC)c2c3/N=C/4\N=C(/N=c/5\[nH]/c(=N\C6=N/C(=N\c([nH]3)c12)/c1cc(Oc2c(C)cccc2C)c(Oc2c(C)cccc2C)cc61)/c1cc(Oc2c(C)cccc2C)c(Oc2c(C)cccc2C)cc51)c1cc(Oc2c(C)cccc2C)c(Oc2c(C)cccc2C)cc41
Systematic name  (3)：
  • 1,1-[[21,24-ジブチル-72,73,122,123,172,173-ヘキサキス(2,6-ジメチルフェノキシ)フタロシアニン-22,23-ジイル]ビスチオ]-2,2-[[1,2-ビス(メチルチオ)ビニレン]ビスチオ]エテン
  • 35-[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]-32,38-ジブチル-6,7,15,16,24,25-ヘキサキス(2,6-ジメチルフェノキシ)-34,36-ジチア-2,11,20,29,40,41,42,43-オクタアザデカシクロ[28.9.1.13,10.112,19.121,28.04,9.013,18.022,27.031,39.033,37]トリテトラコンタ-1(39),2,4,6,8,10(43),11,13,15,17,19,21(41),22,24,26,28,30,32,37-ノナデカエン
  • 35-[4,5-bis(methylsulfanyl)-2H-1,3-dithiol-2-ylidene]-32,38-dibutyl-6,7,15,16,24,25-hexakis(2,6-dimethylphenoxy)-34,36-dithia-2,11,20,29,40,41,42,43-octaazadecacyclo[28.9.1.13,10.112,19.121,28.04,9.013,18.022,27.031,39.033,37]tritetraconta-1(39),2,4,6,8,10(43),11,13,15,17,19,21(41),22,24,26,28,30,32,37-nonadecaene
Other name (1)：
  • 1,1-[[21,24-Dibutyl-72,73,122,123,172,173-hexakis(2,6-dimethylphenoxy)phthalocyanine-22,23-diyl]bisthio]-2,2-[[1,2-bis(methylthio)vinylene]bisthio]ethene
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