Chem
J-GLOBAL ID：200907024204440227
Nikkaji number：J1.868.401B
5,5′-[Tetramethylenebisoxybis(3,1-phenylene)]bis[15-(3,5-ditert-butylphenyl)-21H,23H-porphyrin]
5,5′-[テトラメチレンビスオキシビス(3,1-フェニレン)]ビス[15-(3,5-ジtert-ブチルフェニル)-21H,23H-ポルフィリン]
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
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
Molecular formula： C84H82N8O2
Molecular formula furigana： C84-H82-N8-O2
Molecular weight： 1235.634
InChI：
InChI=1S/C84H82N8O2/c1-81(2,3)55-39-53(40-56(45-55)82(4,5)6)79-73-33-25-63(89-73)47-59-21-29-69(85-59)77(70-30-22-60(86-70)48-64-26-34-74(79)90-64)51-17-15-19-67(43-51)93-37-13-14-38-94-68-20-16-18-52(44-68)78-71-31-23-61(87-71)49-65-27-35-75(91-65)80(76-36-28-66(92-76)50-62-24-32-72(78)88-62)54-41-57(83(7,8)9)46-58(42-54)84(10,11)12/h15-36,39-50,85,87,90,92H,13-14,37-38H2,1-12H3/b59-47-,60-48-,61-49-,62-50-,63-47-,64-48-,65-49-,66-50-,77-69-,77-70-,78-71-,78-72-,79-73-,79-74-,80-75-,80-76-
InChI key：
BDRWUWWWWXBZSK-OZJMGRHOSA-N
SMILES：
CC(C)(C)c1cc(cc(c1)C(C)(C)C)/C/1=c/2\cc/c(=C/C3=N/C(=C(\c4ccc(/C=C\5/C=CC1=N5)[nH]4)/c1cccc(OCCCCOc4cccc(c4)/C/4=c/5\cc/c(=C/C6=N/C(=C(\c7ccc(/C=C\8/C=CC4=N8)[nH]7)/c4cc(cc(c4)C(C)(C)C)C(C)(C)C)/C=C6)/[nH]5)c1)/C=C3)/[nH]2
Systematic name (1)：
- 5,5′-[テトラメチレンビスオキシビス(3,1-フェニレン)]ビス[15-(3,5-ジtert-ブチルフェニル)-21H,23H-ポルフィリン]
- 5,5′-[Tetramethylenebisoxybis(3,1-phenylene)]bis[15-(3,5-ditert-butylphenyl)-21H,23H-porphyrin]
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