Chem
J-GLOBAL ID：201707005258795428   Nikkaji number：J3.586.353B

[6-[4-[4-[4,4-Difluoro-1,3,5,7-tetramethyl-3a-azonia-4a-aza-4-bora(IV)-s-indacene-8-yl]phenylethynyl]phenyl]-2,4-dimethyl-1,2,3,4-tetrahydro-3-oxo-1,2,4,5-tetrazine-1-yl]radical

[6-[4-[4-[4,4-ジフルオロ-1,3,5,7-テトラメチル-3a-アゾニア-4a-アザ-4-ボラ(IV)-s-インダセン-8-イル]フェニルエチニル]フェニル]-2,4-ジメチル-1,2,3,4-テトラヒドロ-3-オキソ-1,2,4,5-テトラジン-1-イル]ラジカル
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： C31H28BF2N5[N+]O
Molecular formula furigana： C31-H28-B-F2-N6-O
Molecular weight： 549.410
InChI： InChI=1S/C31H28BF2N6O/c1-19-17-21(3)39-28(19)27(29-20(2)18-22(4)40(29)32(39,33)34)25-13-9-23(10-14-25)7-8-24-11-15-26(16-12-24)30-35-37(5)31(41)38(6)36-30/h9-18H,1-6H3/q+1
InChI key： HNGODVPJAZJUGA-UHFFFAOYSA-N
SMILES： Cn1[n]c(nn(C)c1=O)c1ccc(cc1)C#Cc1ccc(cc1)C1=C2C(=CC(=[N+]2[B](F)(F)n2c(C)cc(C)c12)C)C
Systematic name  (3)：
  • [6-[4-[4-[4,4-ジフルオロ-1,3,5,7-テトラメチル-3a-アゾニア-4a-アザ-4-ボラ(IV)-s-インダセン-8-イル]フェニルエチニル]フェニル]-2,4-ジメチル-1,2,3,4-テトラヒドロ-3-オキソ-1,2,4,5-テトラジン-1-イル]ラジカル
  • 6-{4-[2-(4-{2,2-ジフルオロ-4,6,10,12-テトラメチル-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-イル}フェニル)エチニル]フェニル}-2,4-ジメチル-3-オキソ-1,2,3,4-テトラヒドロ-1,2,4,5-テトラジン-1-イル
  • 6-{4-[2-(4-{2,2-difluoro-4,6,10,12-tetramethyl-1λ5,3-diaza-2λ4-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-1-ylium-8-yl}phenyl)ethynyl]phenyl}-2,4-dimethyl-3-oxo-1,2,3,4-tetrahydro-1,2,4,5-tetrazin-1-yl
Other name (1)：
  • [6-[4-[4-[4,4-Difluoro-1,3,5,7-tetramethyl-3a-azonia-4a-aza-4-bora(IV)-s-indacene-8-yl]phenylethynyl]phenyl]-2,4-dimethyl-1,2,3,4-tetrahydro-3-oxo-1,2,4,5-tetrazine-1-yl]radical
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