Chem
J-GLOBAL ID：200907059402806960   Nikkaji number：J1.614.907A

3,3′-[Dithiobis[hexamethyleneimino(3-oxopropane-3,1-diyl)(2,8,12,17-tetramethyl-13,18-diethyl-21H,23H-porphyrin-3,7-diyl)]]bis(propanoic acid methyl) ester

3,3′-[ジチオビス[ヘキサメチレンイミノ(3-オキソプロパン-3,1-ジイル)(2,8,12,17-テトラメチル-13,18-ジエチル-21H,23H-ポルフィリン-3,7-ジイル)]]ビス(プロパン酸メチル)
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： C82H104N10O6S2
Molecular formula furigana： C82-H104-N10-O6-S2
Molecular weight： 1389.920
InChI： InChI=1S/C82H104N10O6S2/c1-15-55-47(5)63-39-65-53(11)61(29-33-81(95)97-13)77(89-65)45-75-59(51(9)69(91-75)43-73-57(17-3)49(7)67(87-73)41-71(55)85-63)27-31-79(93)83-35-23-19-21-25-37-99-100-38-26-22-20-24-36-84-80(94)32-28-60-52(10)70-44-74-58(18-4)50(8)68(88-74)42-72-56(16-2)48(6)64(86-72)40-66-54(12)62(30-34-82(96)98-14)78(90-66)46-76(60)92-70/h39-46,85-86,91-92H,15-38H2,1-14H3,(H,83,93)(H,84,94)/b63-39-,64-40-,65-39-,66-40-,67-41-,68-42-,69-43-,70-44-,71-41-,72-42-,73-43-,74-44-,75-45-,76-46-,77-45-,78-46-
InChI key： HESAYEMWJRRLRS-INMQVCKKSA-N
SMILES： CCC1=C(C)C2=N/C/1=C\c1[nH]c(/C=C/3\N=C(/C=c/4\[nH]/c(=C\2)/c(c4C)CC)C(=C3CCC(=O)OC)C)c(c1C)CCC(=O)NCCCCCCSSCCCCCCNC(=O)CCc1c(C)c2/C=C/3\N=C(/C=c/4\[nH]/c(=C\C5=N/C(=C\c1[nH]2)/C(=C5C)CCC(=O)OC)/c(C)c4CC)C(=C3CC)C
Systematic name  (1)：
  • 3,3′-[ジチオビス[ヘキサメチレンイミノ(3-オキソプロパン-3,1-ジイル)(2,8,12,17-テトラメチル-13,18-ジエチル-21H,23H-ポルフィリン-3,7-ジイル)]]ビス(プロパン酸メチル)
Other name (1)：
  • 3,3′-[Dithiobis[hexamethyleneimino(3-oxopropane-3,1-diyl)(2,8,12,17-tetramethyl-13,18-diethyl-21H,23H-porphyrin-3,7-diyl)]]bis(propanoic acid methyl) ester
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