Chem
J-GLOBAL ID：200907071020914704
Nikkaji number：J1.511.527K
5,5′-[(1,3-Butadiene-1,4-diyl)bis[(3,3′-dihexyl-2,2′-bithiophene-5,5′-diyl)(1,3-butadiene-1,4-diyl)(3,3′-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[(3,3′-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)(3,3′-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/c1-25-49-57-65-83-115-101-123(181-165(115)167-117(85-67-59-51-27-3)103-125(183-167)93-75-77-95-127-105-119(87-69-61-53-29-5)169(185-127)171-121(89-71-63-55-31-7)107-129(187-171)97-79-81-99-147-161-143(45-21)139(41-17)157(177-161)111-153-135(37-13)131(33-9)149(173-153)109-150-132(34-10)136(38-14)154(174-150)112-158-140(42-18)144(46-22)162(147)178-158)91-73-74-92-124-102-116(84-66-58-50-26-2)166(182-124)168-118(86-68-60-52-28-4)104-126(184-168)94-76-78-96-128-106-120(88-70-62-54-30-6)170(186-128)172-122(90-72-64-56-32-8)108-130(188-172)98-80-82-100-148-163-145(47-23)141(43-19)159(179-163)113-155-137(39-15)133(35-11)151(175-155)110-152-134(36-12)138(40-16)156(176-152)114-160-142(44-20)146(48-24)164(148)180-160/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?,149-109-,150-109-,151-110-,152-110-,153-111-,154-112-,155-113-,156-114-,157-111-,158-112-,159-113-,160-114-,161-147-,162-147-,163-148-,164-148-
InChI key：
STZMKSJQRHZDSP-UJPPPUANSA-N
SMILES：
CCCCCCc1cc(C=CC=Cc2cc(CCCCCC)c(s2)c2sc(C=CC=Cc3cc(CCCCCC)c(s3)c3sc(C=CC=C/C/4=C\5/N=C(/C=c/6\[nH]/c(=C\C7=N/C(=C\c8[nH]c4c(CC)c8CC)/C(=C7CC)CC)/c(CC)c6CC)C(=C5CC)CC)cc3CCCCCC)cc2CCCCCC)sc1c1sc(C=CC=Cc2cc(CCCCCC)c(s2)c2sc(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)cc2CCCCCC)cc1CCCCCC
Systematic name (3)：
- 5,5′-[(1,3-ブタジエン-1,4-ジイル)ビス[(3,3′-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)(3,3′-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-[3,3'-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}-3,3'-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]-3,3'-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)-3,3'-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-[3,3'-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}-3,3'-dihexyl-[2,2'-bithiophen]-5-yl)buta-1,3-dien-1-yl]-3,3'-dihexyl-[2,2'-bithiophen]-5-yl}buta-1,3-dien-1-yl)-3,3'-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[(3,3′-dihexyl-2,2′-bithiophene-5,5′-diyl)(1,3-butadiene-1,4-diyl)(3,3′-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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