Chem
J-GLOBAL ID：201707001403749078   Nikkaji number：J3.539.688H

5,15-Bis(3,5-di-tert-butyl-4-methoxyphenyl)-10-[(4-carboxyphenyl)ethynyl]-20-[[4-(dioctylamino)phenyl]ethynyl]-21H,23H-porphyrin

5,15-ビス(3,5-ジ-tert-ブチル-4-メトキシフェニル)-10-[(4-カルボキシフェニル)エチニル]-20-[[4-(ジオクチルアミノ)フェニル]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： C83H99N5O4
Molecular formula furigana： C83-H99-N5-O4
Molecular weight： 1230.736
InChI： InChI=1S/C83H99N5O4/c1-17-19-21-23-25-27-49-88(50-28-26-24-22-20-18-2)60-37-31-56(32-38-60)34-40-62-69-43-47-73(86-69)75(58-51-63(80(3,4)5)77(91-15)64(52-58)81(6,7)8)71-45-41-67(84-71)61(39-33-55-29-35-57(36-30-55)79(89)90)68-42-46-72(85-68)76(74-48-44-70(62)87-74)59-53-65(82(9,10)11)78(92-16)66(54-59)83(12,13)14/h29-32,35-38,41-48,51-54,84,87H,17-28,49-50H2,1-16H3,(H,89,90)/b67-61-,68-61-,69-62-,70-62-,75-71-,75-73-,76-72-,76-74-
InChI key： ADRVGXONNRJVDD-LSRILOOJSA-N
SMILES： CCCCCCCCN(CCCCCCCC)c1ccc(cc1)C#C/C/1=c/2\cc/c(=C(/C3=N/C(=C(\c4ccc(/C(=C\5/C=CC1=N5)/c1cc(c(OC)c(c1)C(C)(C)C)C(C)(C)C)[nH]4)/C#Cc1ccc(cc1)C(=O)O)/C=C3)\c1cc(c(OC)c(c1)C(C)(C)C)C(C)(C)C)/[nH]2
Systematic name  (3)：
  • 5,15-ビス(3,5-ジ-tert-ブチル-4-メトキシフェニル)-10-[(4-カルボキシフェニル)エチニル]-20-[[4-(ジオクチルアミノ)フェニル]エチニル]-21H,23H-ポルフィリン
  • 4-{2-[7,17-ビス(3,5-ジ-tert-ブチル-4-メトキシフェニル)-12-{2-[4-(ジオクチルアミノ)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-1,3,5,7,9,11(23),12,14,16,18(21),19-ウンデカエン-2-イル]エチニル}安息香酸
  • 4-{2-[7,17-bis(3,5-di-tert-butyl-4-methoxyphenyl)-12-{2-[4-(dioctylamino)phenyl]ethynyl}-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-2-yl]ethynyl}benzoic acid
Other name (1)：
  • 5,15-Bis(3,5-di-tert-butyl-4-methoxyphenyl)-10-[(4-carboxyphenyl)ethynyl]-20-[[4-(dioctylamino)phenyl]ethynyl]-21H,23H-porphyrin
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