Chem
J-GLOBAL ID：201307033599781941   Nikkaji number：J3.125.327F

2,7-Bis(2,2′-bipyridine-5-ylethynyl)-12-[4-[1,7-dimethyl-2,6-diethyl-3,5-di[(4-2H)styryl]-4,4-difluoro-4H-3a-azonia-4-bora(IV)-4a-aza-s-indacene-8-yl]phenylethynyl]-5,5,10,10,15,15-hexabutyl-10,15-dihydro-5H-tribenzo[a,f,k]trindene

2,7-ビス(2,2′-ビピリジン-5-イルエチニル)-12-[4-[1,7-ジメチル-2,6-ジエチル-3,5-ジ[(4-2H)スチリル]-4,4-ジフルオロ-4H-3a-アゾニア-4-ボラ(IV)-4a-アザ-s-インダセン-8-イル]フェニルエチニル]-5,5,10,10,15,15-ヘキサブチル-10,15-ジヒドロ-5H-トリベンゾ[a,f,k]トリンデン
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： C114H109[2H]2BF2N5[N+]
Molecular formula furigana： C114-H111-B-F2-N6
Molecular weight： 1616.000
InChI： InChI=1S/C114H111BF2N6/c1-11-19-65-112(66-20-12-2)94-73-83(42-41-82-47-56-88(57-48-82)103-110-78(9)89(17-7)101(63-54-80-35-27-25-28-36-80)122(110)115(116,117)123-102(90(18-8)79(10)111(103)123)64-55-81-37-29-26-30-38-81)49-58-91(94)104-107(112)105-92-59-50-84(43-45-86-52-61-99(120-76-86)97-39-31-33-71-118-97)74-95(92)114(69-23-15-5,70-24-16-6)109(105)106-93-60-51-85(75-96(93)113(108(104)106,67-21-13-3)68-22-14-4)44-46-87-53-62-100(121-77-87)98-40-32-34-72-119-98/h25-40,47-64,71-77H,11-24,65-70H2,1-10H3/q+1/i25D,26D
InChI key： XQYHUFWDVYPSAR-FFOOYGQYSA-N
SMILES： c1([2H])ccc(C=CC2=[N+]3C(=C(c4c(C)c(CC)c(C=Cc5ccc([2H])cc5)n4[B]3(F)F)c3ccc(cc3)C#Cc3ccc4c(c3)C(CCCC)(CCCC)c3c4c4c(c5ccc(cc5C4(CCCC)CCCC)C#Cc4ccc(nc4)c4ccccn4)c4c3c3ccc(cc3C4(CCCC)CCCC)C#Cc3ccc(nc3)c3ccccn3)C(=C2CC)C)cc1
Systematic name  (3)：
  • 2,7-ビス(2,2′-ビピリジン-5-イルエチニル)-12-[4-[1,7-ジメチル-2,6-ジエチル-3,5-ジ[(4-2H)スチリル]-4,4-ジフルオロ-4H-3a-アゾニア-4-ボラ(IV)-4a-アザ-s-インダセン-8-イル]フェニルエチニル]-5,5,10,10,15,15-ヘキサブチル-10,15-ジヒドロ-5H-トリベンゾ[a,f,k]トリンデン
  • 8-(4-{2-[15,24-ビス(2-{[2,2'-ビピリジン]-5-イル}エチニル)-9,9,18,18,27,27-ヘキサブチルヘプタシクロ[18.7.0.02,10.03,8.011,19.012,17.021,26]ヘプタコサ-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-ドデカエン-6-イル]エチニル}フェニル)-5,11-ジエチル-2,2-ジフルオロ-6,10-ジメチル-4,12-ビス({2-[(4-2H)フェニル]エテニル})-1λ5,3-ジアザ-2λ4-ボラトリシクロ[7.3.0.03,7]ドデカ-1(12),4,6,8,10-ペンタエン-1-イリウム
  • 8-(4-{2-[15,24-bis(2-{[2,2'-bipyridin]-5-yl}ethynyl)-9,9,18,18,27,27-hexabutylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-6-yl]ethynyl}phenyl)-5,11-diethyl-2,2-difluoro-6,10-dimethyl-4,12-bis({2-[(4-2H)phenyl]ethenyl})-1λ5,3-diaza-2λ4-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-1-ylium
Other name (1)：
  • 2,7-Bis(2,2′-bipyridine-5-ylethynyl)-12-[4-[1,7-dimethyl-2,6-diethyl-3,5-di[(4-2H)styryl]-4,4-difluoro-4H-3a-azonia-4-bora(IV)-4a-aza-s-indacene-8-yl]phenylethynyl]-5,5,10,10,15,15-hexabutyl-10,15-dihydro-5H-tribenzo[a,f,k]trindene
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