Chem
J-GLOBAL ID：200907025569362426
Nikkaji number：J1.511.526B
5,5′-[(4,4′-Dihexyl-2,2′-bithiophene-5,5′-diyl)bis[(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′-[(4,4′-ジヘキシル-2,2′-ビチオフェン-5,5′-ジイル)ビス[(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： C148H190N8S6
Molecular formula furigana： C148-H190-N8-S6
Molecular weight： 2273.560
InChI：
InChI=1S/C148H190N8S6/c1-23-45-51-57-71-97-85-139(157-133(97)79-65-63-77-119-145-115(41-19)111(37-15)129(153-145)93-125-107(33-11)103(29-7)121(149-125)91-122-104(30-8)108(34-12)126(150-122)94-130-112(38-16)116(42-20)146(119)154-130)141-87-99(73-59-53-47-25-3)135(159-141)81-67-69-83-137-101(75-61-55-49-27-5)89-143(161-137)144-90-102(76-62-56-50-28-6)138(162-144)84-70-68-82-136-100(74-60-54-48-26-4)88-142(160-136)140-86-98(72-58-52-46-24-2)134(158-140)80-66-64-78-120-147-117(43-21)113(39-17)131(155-147)95-127-109(35-13)105(31-9)123(151-127)92-124-106(32-10)110(36-14)128(152-124)96-132-114(40-18)118(44-22)148(120)156-132/h63-70,77-96,149,151,154,156H,23-62,71-76H2,1-22H3/b77-63?,78-64?,79-65?,80-66?,81-67?,82-68?,83-69?,84-70?,121-91-,122-91-,123-92-,124-92-,125-93-,126-94-,127-95-,128-96-,129-93-,130-94-,131-95-,132-96-,145-119-,146-119-,147-120-,148-120-
InChI key：
KKNBUYVDVJIRIR-DNINDTOJSA-N
SMILES：
CCCCCCc1cc(sc1C=CC=Cc1sc(cc1CCCCCC)c1cc(CCCCCC)c(C=CC=C/C/2=C\3/N=C(/C=c/4\[nH]/c(=C\C5=N/C(=C\c6[nH]c2c(CC)c6CC)/C(=C5CC)CC)/c(CC)c4CC)C(=C3CC)CC)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′-[(4,4′-ジヘキシル-2,2′-ビチオフェン-5,5′-ジイル)ビス[(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-[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)-4,5,9,10,14,15,19,20-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-[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)-4,5,9,10,14,15,19,20-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′-[(4,4′-Dihexyl-2,2′-bithiophene-5,5′-diyl)bis[(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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