Chem
J-GLOBAL ID：200907002388493065   Nikkaji number：J1.802.910C

5,15-Bis[3,5-bis(3,3-dimethylbutyloxy)phenyl]-10-[[4-(dimethylamino)phenyl]ethynyl]-20-[[5-(1,3-diethyl-2-thioxo-4,6-dioxohexahydropyrimidin-5-ylidenemethyl)-2-thienyl]ethynyl]-21H,23H-porphyrin

5,15-ビス[3,5-ビス(3,3-ジメチルブチルオキシ)フェニル]-10-[[4-(ジメチルアミノ)フェニル]エチニル]-20-[[5-(1,3-ジエチル-2-チオキソ-4,6-ジオキソヘキサヒドロピリミジン-5-イリデンメチル)-2-チエニル]エチニル]-21H,23H-ポルフィリン
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： C81H91N7O6S2
Molecular formula furigana： C81-H91-N7-O6-S2
Molecular weight： 1322.780
InChI： InChI=1S/C81H91N7O6S2/c1-17-87-75(89)64(76(90)88(18-2)77(87)95)51-61-25-24-60(96-61)26-28-63-67-31-35-71(84-67)73(53-45-56(91-41-37-78(3,4)5)49-57(46-53)92-42-38-79(6,7)8)69-33-29-65(82-69)62(27-21-52-19-22-55(23-20-52)86(15)16)66-30-34-70(83-66)74(72-36-32-68(63)85-72)54-47-58(93-43-39-80(9,10)11)50-59(48-54)94-44-40-81(12,13)14/h19-20,22-25,29-36,45-51,82,85H,17-18,37-44H2,1-16H3/b65-62-,66-62-,67-63-,68-63-,73-69-,73-71-,74-70-,74-72-
InChI key： JZQDWEQKWCLBAL-SNSKOCSVSA-N
SMILES： CCN1C(=S)N(CC)C(=O)C(=Cc2ccc(s2)C#C/C/2=c/3\cc/c(=C(/C4=N/C(=C(\c5ccc(/C(=C\6/C=CC2=N6)/c2cc(OCCC(C)(C)C)cc(OCCC(C)(C)C)c2)[nH]5)/C#Cc2ccc(cc2)N(C)C)/C=C4)\c2cc(OCCC(C)(C)C)cc(OCCC(C)(C)C)c2)/[nH]3)C1=O
Systematic name  (3)：
  • 5,15-ビス[3,5-ビス(3,3-ジメチルブチルオキシ)フェニル]-10-[[4-(ジメチルアミノ)フェニル]エチニル]-20-[[5-(1,3-ジエチル-2-チオキソ-4,6-ジオキソヘキサヒドロピリミジン-5-イリデンメチル)-2-チエニル]エチニル]-21H,23H-ポルフィリン
  • 5-{[5-(2-{7,17-ビス[3,5-ビス(3,3-ジメチルブトキシ)フェニル]-12-{2-[4-(ジメチルアミノ)フェニル]エチニル}-21,22,23,24-テトラアザペンタシクロ[16.2.1.13,6.18,11.113,16]テトラコサ-1,3(24),4,6,8,10,12,14,16(22),17,19-ウンデカエン-2-イル}エチニル)チオフェン-2-イル]メチリデン}-1,3-ジエチル-2-スルファニリデン-1,3-ジアジナン-4,6-ジオン
  • 5-{[5-(2-{7,17-bis[3,5-bis(3,3-dimethylbutoxy)phenyl]-12-{2-[4-(dimethylamino)phenyl]ethynyl}-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl}ethynyl)thiophen-2-yl]methylidene}-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Other name (1)：
  • 5,15-Bis[3,5-bis(3,3-dimethylbutyloxy)phenyl]-10-[[4-(dimethylamino)phenyl]ethynyl]-20-[[5-(1,3-diethyl-2-thioxo-4,6-dioxohexahydropyrimidin-5-ylidenemethyl)-2-thienyl]ethynyl]-21H,23H-porphyrin
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