Chem
J-GLOBAL ID：201707019961386557   Nikkaji number：J3.601.712K

3,3′,3′′,3′′′,3′′′′,3′′′′′,3′′′′′′,3′′′′′′′-[(Phthalocyanine-22,23,72,73,122,123,172,173-octayl)octakisoxy]octabenzoic acid

3,3′,3′′,3′′′,3′′′′,3′′′′′,3′′′′′′,3′′′′′′′-[(フタロシアニン-22,23,72,73,122,123,172,173-オクタイル)オクタキスオキシ]八安息香酸
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： C88H50N8O24
Molecular formula furigana： C88-H50-N8-O24
Molecular weight： 1603.400
InChI： InChI=1S/C88H50N8O24/c97-81(98)41-9-1-17-49(25-41)113-65-33-57-58(34-66(65)114-50-18-2-10-42(26-50)82(99)100)74-89-73(57)93-75-59-35-67(115-51-19-3-11-43(27-51)83(101)102)68(116-52-20-4-12-44(28-52)84(103)104)36-60(59)77(90-75)95-79-63-39-71(119-55-23-7-15-47(31-55)87(109)110)72(120-56-24-8-16-48(32-56)88(111)112)40-64(63)80(92-79)96-78-62-38-70(118-54-22-6-14-46(30-54)86(107)108)69(37-61(62)76(91-78)94-74)117-53-21-5-13-45(29-53)85(105)106/h1-40H,(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H2,89,90,91,92,93,94,95,96)
InChI key： KKQCJEIKWSUSRL-UHFFFAOYSA-N
SMILES： OC(=O)c1cccc(Oc2cc3/C/4=N/c5[nH]c(/N=C/6\N=C(/N=c/7\[nH]/c(=N\C(=N4)c3cc2Oc2cccc(c2)C(=O)O)/c2c7cc(Oc3cccc(c3)C(=O)O)c(Oc3cccc(c3)C(=O)O)c2)c2c6cc(Oc3cccc(c3)C(=O)O)c(Oc3cccc(c3)C(=O)O)c2)c2c5cc(Oc3cccc(c3)C(=O)O)c(Oc3cccc(c3)C(=O)O)c2)c1
Systematic name  (3)：
  • 3,3′,3′′,3′′′,3′′′′,3′′′′′,3′′′′′′,3′′′′′′′-[(フタロシアニン-22,23,72,73,122,123,172,173-オクタイル)オクタキスオキシ]八安息香酸
  • 3-{[7,15,16,24,25,33,34-ヘプタキス(3-カルボキシフェノキシ)-2,11,20,29,37,38,39,40-オクタアザノナシクロ[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]テトラコンタ-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-ノナデカエン-6-イル]オキシ}安息香酸
  • 3-{[7,15,16,24,25,33,34-heptakis(3-carboxyphenoxy)-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-yl]oxy}benzoic acid
Other name (1)：
  • 3,3′,3′′,3′′′,3′′′′,3′′′′′,3′′′′′′,3′′′′′′′-[(Phthalocyanine-22,23,72,73,122,123,172,173-octayl)octakisoxy]octabenzoic acid
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