Chem
J-GLOBAL ID：200907020649247707
Nikkaji number：J1.511.528I
5,5′-[(1,3-Butadiene-1,4-diyl)bis[(4,4′-dihexyl-2,2′-bithiophene-5,5′-diyl)(1,3-butadiene-1,4-diyl)(4,4′-dihexyl-2,2′-bithiophene-5,5′-diyl)(1,3-butadiene-1,4-diyl)]]bis(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrin)
5,5′-[(1,3-ブタジエン-1,4-ジイル)ビス[(4,4′-ジヘキシル-2,2′-ビチオフェン-5,5′-ジイル)(1,3-ブタジエン-1,4-ジイル)(4,4′-ジヘキシル-2,2′-ビチオフェン-5,5′-ジイル)(1,3-ブタジエン-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)
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： C172H222N8S8
Molecular formula furigana： C172-H222-N8-S8
Molecular weight： 2658.200
InChI：
InChI=1S/C172H222N8S8/c1-25-49-57-65-83-115-101-161(181-153(115)93-75-73-91-139-169-135(45-21)131(41-17)149(177-169)111-145-127(37-13)123(33-9)141(173-145)109-142-124(34-10)128(38-14)146(174-142)112-150-132(42-18)136(46-22)170(139)178-150)163-103-117(85-67-59-51-27-3)155(183-163)95-77-79-97-157-119(87-69-61-53-29-5)105-165(185-157)167-107-121(89-71-63-55-31-7)159(187-167)99-81-82-100-160-122(90-72-64-56-32-8)108-168(188-160)166-106-120(88-70-62-54-30-6)158(186-166)98-80-78-96-156-118(86-68-60-52-28-4)104-164(184-156)162-102-116(84-66-58-50-26-2)154(182-162)94-76-74-92-140-171-137(47-23)133(43-19)151(179-171)113-147-129(39-15)125(35-11)143(175-147)110-144-126(36-12)130(40-16)148(176-144)114-152-134(44-20)138(48-24)172(140)180-152/h73-82,91-114,173,175,178,180H,25-72,83-90H2,1-24H3/b91-73?,92-74?,93-75?,94-76?,95-77?,96-78?,97-79?,98-80?,99-81?,100-82?,141-109-,142-109-,143-110-,144-110-,145-111-,146-112-,147-113-,148-114-,149-111-,150-112-,151-113-,152-114-,169-139-,170-139-,171-140-,172-140-
InChI key：
AHQNHHFPGJKTSX-XSKGGRGYSA-N
SMILES：
CCCCCCc1cc(sc1C=CC=Cc1sc(cc1CCCCCC)c1cc(CCCCCC)c(C=CC=Cc2sc(cc2CCCCCC)c2cc(CCCCCC)c(C=CC=C/C/3=C\4/N=C(/C=c/5\[nH]/c(=C\C6=N/C(=C\c7[nH]c3c(CC)c7CC)/C(=C6CC)CC)/c(CC)c5CC)C(=C4CC)CC)s2)s1)c1cc(CCCCCC)c(C=CC=Cc2sc(cc2CCCCCC)c2cc(CCCCCC)c(C=CC=C/C/3=C\4/N=C(/C=c/5\[nH]/c(=C\C6=N/C(=C\c7[nH]c3c(CC)c7CC)/C(=C6CC)CC)/c(CC)c5CC)C(=C4CC)CC)s2)s1
Systematic name (3)：
- 5,5′-[(1,3-ブタジエン-1,4-ジイル)ビス[(4,4′-ジヘキシル-2,2′-ビチオフェン-5,5′-ジイル)(1,3-ブタジエン-1,4-ジイル)(4,4′-ジヘキシル-2,2′-ビチオフェン-5,5′-ジイル)(1,3-ブタジエン-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)
- 2-{4-[5'-(4-{5'-[4-(5'-{4-[4,4'-ジヘキシル-5'-(4-{4,5,9,10,14,15,19,20-オクタエチル-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}ブタ-1,3-ジエン-1-イル)-[2,2'-ビチオフェン]-5-イル]ブタ-1,3-ジエン-1-イル}-4,4'-ジヘキシル-[2,2'-ビチオフェン]-5-イル)ブタ-1,3-ジエン-1-イル]-4,4'-ジヘキシル-[2,2'-ビチオフェン]-5-イル}ブタ-1,3-ジエン-1-イル)-4,4'-ジヘキシル-[2,2'-ビチオフェン]-5-イル]ブタ-1,3-ジエン-1-イル}-4,5,9,10,14,15,19,20-オクタエチル-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-{4-[5'-(4-{5'-[4-(5'-{4-[4,4'-dihexyl-5'-(4-{4,5,9,10,14,15,19,20-octaethyl-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}buta-1,3-dien-1-yl)-[2,2'-bithiophen]-5-yl]buta-1,3-dien-1-yl}-4,4'-dihexyl-[2,2'-bithiophen]-5-yl)buta-1,3-dien-1-yl]-4,4'-dihexyl-[2,2'-bithiophen]-5-yl}buta-1,3-dien-1-yl)-4,4'-dihexyl-[2,2'-bithiophen]-5-yl]buta-1,3-dien-1-yl}-4,5,9,10,14,15,19,20-octaethyl-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-undecaene
- 5,5′-[(1,3-Butadiene-1,4-diyl)bis[(4,4′-dihexyl-2,2′-bithiophene-5,5′-diyl)(1,3-butadiene-1,4-diyl)(4,4′-dihexyl-2,2′-bithiophene-5,5′-diyl)(1,3-butadiene-1,4-diyl)]]bis(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrin)
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