Chem
J-GLOBAL ID：201707006029759678   Nikkaji number：J3.622.333B

1,1-[21,24-Dibutyl-72,73,122,123,172,173-hexakis(2,6-dimethylphenoxy)phthalocyanine-22,23-diylbisthio]-2,2-[21,24-dibutyl-72,73,122,123,172,173-hexakis(2,6-dimethylphenoxy)phthalocyanine-22,23-diylbisthio]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-[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]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： C178H160N16O12S4
Molecular formula furigana： C178-H160-N16-O12-S4
Molecular weight： 2843.580
InChI： InChI=1S/C178H160N16O12S4/c1-29-33-73-113-141-142(174-190-170-126-86-138(204-154-107(23)67-46-68-108(154)24)134(200-150-99(15)59-42-60-100(150)16)82-122(126)166(186-170)182-162-118-78-130(196-146-91(7)51-38-52-92(146)8)129(195-145-89(5)49-37-50-90(145)6)77-117(118)161(179-162)181-165-121-81-133(199-149-97(13)57-41-58-98(149)14)137(203-153-105(21)65-45-66-106(153)22)85-125(121)169(185-165)189-173(141)193-174)114(74-34-30-2)158-157(113)207-177(208-158)178-209-159-115(75-35-31-3)143-144(116(76-36-32-4)160(159)210-178)176-192-172-128-88-140(206-156-111(27)71-48-72-112(156)28)136(202-152-103(19)63-44-64-104(152)20)84-124(128)168(188-172)184-164-120-80-132(198-148-95(11)55-40-56-96(148)12)131(197-147-93(9)53-39-54-94(147)10)79-119(120)163(180-164)183-167-123-83-135(201-151-101(17)61-43-62-102(151)18)139(205-155-109(25)69-47-70-110(155)26)87-127(123)171(187-167)191-175(143)194-176/h37-72,77-88H,29-36,73-76H2,1-28H3,(H2,179,181,182,185,186,189,190,193)(H2,180,183,184,187,188,191,192,194)
InChI key： YHVUVDHDQUWTIL-UHFFFAOYSA-N
SMILES： CCCCc1c2s/c(=c\3/sc4c(s3)c(CCCC)c3c5/N=C/6\N=C(/N=c/7\[nH]/c(=N\C8=N/C(=N\c([nH]5)c3c4CCCC)/c3cc(Oc4c(C)cccc4C)c(Oc4c(C)cccc4C)cc83)/c3cc(Oc4c(C)cccc4C)c(Oc4c(C)cccc4C)cc73)c3cc(Oc4c(C)cccc4C)c(Oc4c(C)cccc4C)cc63)/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  (4)：
  • 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-[[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]エテン
  • 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-[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]エテン
  • 32,38-ジブチル-35-[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-イリデン]-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
  • 32,38-dibutyl-35-[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-nonadecaen-35-ylidene]-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 (2)：
  • 1,1-[[21,24-Dibutyl-72,73,122,123,172,173-hexakis(2,6-dimethylphenoxy)phthalocyanine-22,23-diyl]bisthio]-2,2-[[21,24-dibutyl-72,73,122,123,172,173-hexakis(2,6-dimethylphenoxy)phthalocyanine-22,23-diyl]bisthio]ethene
  • 1,1-[21,24-Dibutyl-72,73,122,123,172,173-hexakis(2,6-dimethylphenoxy)phthalocyanine-22,23-diylbisthio]-2,2-[21,24-dibutyl-72,73,122,123,172,173-hexakis(2,6-dimethylphenoxy)phthalocyanine-22,23-diylbisthio]ethene
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