Chem
J-GLOBAL ID：200907071665103824   Nikkaji number：J1.017.649B

1,4-Bis(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrin-5-yl)-1,3-butadiyne

1,4-ビス(2,3,7,8,12,13,17,18-オクタエチル-21H,23H-ポルフィリン-5-イル)-1,3-ブタジイン
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： C76H90N8
Molecular formula furigana： C76-H90-N8
Molecular weight： 1115.612
InChI： InChI=1S/C76H90N8/c1-17-43-47(21-5)65-39-69-51(25-9)55(29-13)73(81-69)59(74-56(30-14)52(26-10)70(82-74)40-66-48(22-6)44(18-2)62(78-66)37-61(43)77-65)35-33-34-36-60-75-57(31-15)53(27-11)71(83-75)41-67-49(23-7)45(19-3)63(79-67)38-64-46(20-4)50(24-8)68(80-64)42-72-54(28-12)58(32-16)76(60)84-72/h37-42,77,79,82,84H,17-32H2,1-16H3/b61-37-,62-37-,63-38-,64-38-,65-39-,66-40-,67-41-,68-42-,69-39-,70-40-,71-41-,72-42-,73-59-,74-59-,75-60-,76-60-
InChI key： WAHROCLYKNPFIB-PYUILKJJSA-N
SMILES： CCC1=C(CC)/C/2=C/c3[nH]c(c(CC)c3CC)/C(=C/3\N=C(/C=c/4\[nH]/c(=C\C1=N2)/c(CC)c4CC)C(=C3CC)CC)/C#CC#C/C/1=C\2/N=C(/C=c/3\[nH]/c(=C\C4=N/C(=C\c5[nH]c1c(CC)c5CC)/C(=C4CC)CC)/c(CC)c3CC)C(=C2CC)CC
Systematic name  (3)：
  • 5,5′-(1,3-ブタジイン-1,4-ジイル)ビス(2,3,7,8,12,13,17,18-オクタエチル-21H,23H-ポルフィリン)
  • 5,5′-(1,3-ブタジイン-4,1-ジイル)ビス(2,3,7,8,12,13,17,18-オクタエチル-21H,23H-ポルフィリン)
  • 1,4-ビス(2,3,7,8,12,13,17,18-オクタエチル-21H,23H-ポルフィリン-5-イル)-1,3-ブタジイン
Other name (3)：
  • 5,5′-(1,3-Butadiyne-1,4-diyl)bis(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrin)
  • 5,5′-(1,3-Butadiyne-4,1-diyl)bis(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrin)
  • 1,4-Bis(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrin-5-yl)-1,3-butadiyne
Thsaurus map：
Thesaurus Map

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