Chem
J-GLOBAL ID：201007079339196113   Nikkaji number：J2.846.810E

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

1,3,7-トリメチル-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-[ビス(2-ピリジニルメチル)アミノ]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： C48H53[B-]F2N5[N+]O2S2
Molecular formula furigana： C48-H53-B-F2-N6-O2-S2
Molecular weight： 858.920
InChI： InChI=1S/C48H53BF2N6O2S2/c1-36-32-38(3)56-47(36)46(40-13-18-44(19-14-40)55(34-41-8-4-6-20-52-41)35-42-9-5-7-21-53-42)48-37(2)33-45(57(48)49(56,50)51)17-12-39-10-15-43(16-11-39)54-22-28-60-30-26-58-24-25-59-27-31-61-29-23-54/h4-21,32-33H,22-31,34-35H2,1-3H3
InChI key： OOEWNKWKPXYDIY-UHFFFAOYSA-N
SMILES： CC1=CC(=[N+]2C1=C(c1c(C)cc(C=Cc3ccc(cc3)N3CCSCCOCCOCCSCC3)n1[B-]2(F)F)c1ccc(cc1)N(Cc1ccccn1)Cc1ccccn1)C
Systematic name  (3)：
  • 1,3,7-トリメチル-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-[ビス(2-ピリジニルメチル)アミノ]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
  • 8-(4-{ビス[(ピリジン-2-イル)メチル]アミノ}フェニル)-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-6,10,12-トリメチル-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
  • 8-(4-{bis[(pyridin-2-yl)methyl]amino}phenyl)-4-{2-[4-(1,4-dioxa-7,13-dithia-10-azacyclopentadecan-10-yl)phenyl]ethenyl}-2,2-difluoro-6,10,12-trimethyl-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)：
  • 1,3,7-Trimethyl-5-[4-(1,4-dioxa-7,13-dithia-10-azacyclopentadecane-10-yl)styryl]-4,4-difluoro-8-[4-[bis(2-pyridinylmethyl)amino]phenyl]-4H-3a-azonia-4-bora(V)-4a-aza-s-indacene-4-ide
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