Chem
J-GLOBAL ID:200907049727953921   Nikkaji number:J1.703.307G

12,12′-[(1,3-Butadiyne-1,4-diyl)bis(m-phenylene)]-[2,2′-[(1,3-butadiyne-1,4-diyl)bis(m-phenylene)]bis(3,7,13,17-tetrahexyl-8,18-dimethyl-21H,23H-porphyrin)]

12,12′-[(1,3-ブタジイン-1,4-ジイル)ビス(m-フェニレン)]-[2,2′-[(1,3-ブタジイン-1,4-ジイル)ビス(m-フェニレン)]ビス(3,7,13,17-テトラヘキシル-8,18-ジメチル-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: C124H144N8
Molecular formula furigana: C124-H144-N8
Molecular weight: 1746.572
InChI: InChI=1S/C124H144N8/c1-13-21-29-37-65-97-85(9)105-77-117-122-94-62-50-58-90(74-94)54-46-48-56-92-60-52-64-96(76-92)124-104(72-44-36-28-20-8)116-84-112-99(67-39-31-23-15-3)87(11)107(127-112)79-119-123(103(71-43-35-27-19-7)115(131-119)83-111-100(68-40-32-24-16-4)88(12)108(128-111)80-120(124)132-116)95-63-51-59-91(75-95)55-47-45-53-89-57-49-61-93(73-89)121-101(69-41-33-25-17-5)113(81-109(97)125-105)129-118(121)78-106-86(10)98(66-38-30-22-14-2)110(126-106)82-114(130-117)102(122)70-42-34-26-18-6/h49-52,57-64,73-84,129-132H,13-44,65-72H2,1-12H3/b105-77-,106-78+,107-79?,108-80-,109-81-,110-82+,111-83+,112-84-,113-81-,114-82-,115-83-,116-84-,117-77-,118-78-,119-79?,120-80-
InChI key: WSJZNFHYXIZYOK-PCQGKQAWSA-N
SMILES: CCCCCCC1=C(C)C2=N/C/1=C\c1[nH]c3/C=C/4\N=C(/C=c/5\[nH]/c(=C\2)/c(c2cccc(C#CC#Cc6cccc(c7/c/8=C/C9=N/C(=C/c%10c(c(c%11cccc(C#CC#Cc%12cccc(c3c1CCCCCC)c%12)c%11)c(/C=C/1\N=C(/C=c(\[nH]8)/c7CCCCCC)C(=C1C)CCCCCC)[nH]%10)CCCCCC)/C(=C9C)CCCCCC)c6)c2)c5CCCCCC)C(=C4C)CCCCCC
Systematic name  (3):
  • 12,12′-[(1,3-ブタジイン-1,4-ジイル)ビス(m-フェニレン)]-[2,2′-[(1,3-ブタジイン-1,4-ジイル)ビス(m-フェニレン)]ビス(3,7,13,17-テトラヘキシル-8,18-ジメチル-21H,23H-ポルフィリン)]
  • 23,30,47,54,62,66,72,77-オクタヘキシル-24,53,61,73-テトラメチル-19,28,49,58,65,67,76,80-オクタアザペンタデカシクロ[46.10.6.618,29.12,57.13,7.112,16.117,20.122,25.132,36.141,45.152,55.160,63.027,31.046,50.171,74]オクタコンタ-1,3,5,7(79),12,14,16(78),17,20(77),21,23,25(76),26,29(70),30,32,34,36(69),41,43,45(68),46,48(64),50,52(67),53,55,57(66),59,61,63(65),71(80),72,74-テトラトリアコンタエン-8,10,37,39-テトライン
  • 23,30,47,54,62,66,72,77-octahexyl-24,53,61,73-tetramethyl-19,28,49,58,65,67,76,80-octaazapentadecacyclo[46.10.6.618,29.12,57.13,7.112,16.117,20.122,25.132,36.141,45.152,55.160,63.027,31.046,50.171,74]octaconta-1,3,5,7(79),12,14,16(78),17,20(77),21,23,25(76),26,29(70),30,32,34,36(69),41,43,45(68),46,48(64),50,52(67),53,55,57(66),59,61,63(65),71(80),72,74-tetratriacontaen-8,10,37,39-tetrayne
Other name (1):
  • 12,12′-[(1,3-Butadiyne-1,4-diyl)bis(m-phenylene)]-[2,2′-[(1,3-butadiyne-1,4-diyl)bis(m-phenylene)]bis(3,7,13,17-tetrahexyl-8,18-dimethyl-21H,23H-porphyrin)]
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