Chem
J-GLOBAL ID：201007034935411958   Nikkaji number：J2.846.809A

1,7-Dimethyl-3-[4-[bis(2-pyridinylmethyl)amino]styryl]-5-[4-(1,4-dioxa-7,13-dithia-10-azacyclopentadecane-10-yl)styryl]-4,4-difluoro-8-[4-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-yl)phenyl]-4H-3a-azonia-4-bora(V)-4a-aza-s-indacene-4-ide

1,7-ジメチル-3-[4-[ビス(2-ピリジニルメチル)アミノ]スチリル]-5-[4-(1,4-ジオキサ-7,13-ジチア-10-アザシクロペンタデカン-10-イル)スチリル]-4,4-ジフルオロ-8-[4-(1,4,7,10-テトラオキサ-13-アザシクロペンタデカン-13-イル)フェニル]-4H-3a-アゾニア-4-ボラ(V)-4a-アザ-s-インダセン-4-イド
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： C65H76[B-]F2N6[N+]O6S2
Molecular formula furigana： C65-H76-B-F2-N7-O6-S2
Molecular weight： 1164.290
InChI： InChI=1S/C65H76BF2N7O6S2/c1-51-47-61(21-13-53-9-17-58(18-10-53)72-29-43-82-45-41-80-39-40-81-42-46-83-44-30-72)74-64(51)63(55-15-23-59(24-16-55)71-27-31-76-33-35-78-37-38-79-36-34-77-32-28-71)65-52(2)48-62(75(65)66(74,67)68)22-14-54-11-19-60(20-12-54)73(49-56-7-3-5-25-69-56)50-57-8-4-6-26-70-57/h3-26,47-48H,27-46,49-50H2,1-2H3
InChI key： YKHAPKFAKMOOCQ-UHFFFAOYSA-N
SMILES： CC1=CC(=[N+]2C1=C(c1c(C)cc(C=Cc3ccc(cc3)N3CCSCCOCCOCCSCC3)n1[B-]2(F)F)c1ccc(cc1)N1CCOCCOCCOCCOCC1)C=Cc1ccc(cc1)N(Cc1ccccn1)Cc1ccccn1
Systematic name  (3)：
  • 1,7-ジメチル-3-[4-[ビス(2-ピリジニルメチル)アミノ]スチリル]-5-[4-(1,4-ジオキサ-7,13-ジチア-10-アザシクロペンタデカン-10-イル)スチリル]-4,4-ジフルオロ-8-[4-(1,4,7,10-テトラオキサ-13-アザシクロペンタデカン-13-イル)フェニル]-4H-3a-アゾニア-4-ボラ(V)-4a-アザ-s-インダセン-4-イド
  • 12-[2-(4-{ビス[(ピリジン-2-イル)メチル]アミノ}フェニル)エテニル]-4-{2-[4-(1,4-ジオキサ-7,13-ジチア-10-アザシクロペンタデカン-10-イル)フェニル]エテニル}-2,2-ジフルオロ-6,10-ジメチル-8-[4-(1,4,7,10-テトラオキサ-13-アザシクロペンタデカン-13-イル)フェニル]-1λ5,3-ジアザ-2-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-2-ウイド
  • 12-[2-(4-{bis[(pyridin-2-yl)methyl]amino}phenyl)ethenyl]-4-{2-[4-(1,4-dioxa-7,13-dithia-10-azacyclopentadecan-10-yl)phenyl]ethenyl}-2,2-difluoro-6,10-dimethyl-8-[4-(1,4,7,10-tetraoxa-13-azacyclopentadecan-13-yl)phenyl]-1λ5,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide
Other name (1)：
  • 1,7-Dimethyl-3-[4-[bis(2-pyridinylmethyl)amino]styryl]-5-[4-(1,4-dioxa-7,13-dithia-10-azacyclopentadecane-10-yl)styryl]-4,4-difluoro-8-[4-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-yl)phenyl]-4H-3a-azonia-4-bora(V)-4a-aza-s-indacene-4-ide
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