Chem
J-GLOBAL ID：200907083926031506
Nikkaji number：J1.868.403I
5,5′-[Hexamethylenebisoxybis(3,1-phenylene)]bis[15-(3,5-ditert-butylphenyl)-21H,23H-porphyrin]
5,5′-[ヘキサ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： C86H86N8O2
Molecular formula furigana： C86-H86-N8-O2
Molecular weight： 1263.688
InChI：
InChI=1S/C86H86N8O2/c1-83(2,3)57-41-55(42-58(47-57)84(4,5)6)81-75-35-27-65(91-75)49-61-23-31-71(87-61)79(72-32-24-62(88-72)50-66-28-36-76(81)92-66)53-19-17-21-69(45-53)95-39-15-13-14-16-40-96-70-22-18-20-54(46-70)80-73-33-25-63(89-73)51-67-29-37-77(93-67)82(78-38-30-68(94-78)52-64-26-34-74(80)90-64)56-43-59(85(7,8)9)48-60(44-56)86(10,11)12/h17-38,41-52,87,89,92,94H,13-16,39-40H2,1-12H3/b61-49-,62-50-,63-51-,64-52-,65-49-,66-50-,67-51-,68-52-,79-71-,79-72-,80-73-,80-74-,81-75-,81-76-,82-77-,82-78-
InChI key：
FUIBGLJMQBPVDO-CFTQWUOQSA-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(OCCCCCCOc4cccc(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′-[ヘキサ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′-[Hexamethylenebisoxybis(3,1-phenylene)]bis[15-(3,5-ditert-butylphenyl)-21H,23H-porphyrin]
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