Chem
J-GLOBAL ID:200907050281209598   Nikkaji number:J2.691.173G

8-[4-[3-(11-Carboxylato-1,4,7,10-tetraoxaundecane-1-yl)-1-propynyl]phenyl]-2,6-bis[4-(3-oxo-6-hydroxy-3H-xanthene-9-yl)-3-carboxylatophenylethynyl]-1,3,5,7-tetramethyl-4,4-difluoro 3a-azonia-4a-aza-4-bora(V)-s-indacene-4-ide

8-[4-[3-(11-カルボキシラト-1,4,7,10-テトラオキサウンデカン-1-イル)-1-プロピニル]フェニル]-2,6-ビス[4-(3-オキソ-6-ヒドロキシ-3H-キサンテン-9-イル)-3-カルボキシラトフェニルエチニル]-1,3,5,7-テトラメチル-4,4-ジフルオロ3a-アゾニア-4a-アザ-4-ボラ(V)-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: C74H52[B-]F2N[N+]O13[O-]3
Molecular formula furigana: C74-H52-B-F2-N2-O16
Molecular weight: 1274.040
InChI: InChI=1S/C74H55BF2N2O16/c1-41-53(19-9-46-11-21-55(61(34-46)73(86)87)69-57-23-15-49(80)36-63(57)94-64-37-50(81)16-24-58(64)69)43(3)78-71(41)68(48-13-7-45(8-14-48)6-5-27-90-28-29-91-30-31-92-32-33-93-40-67(84)85)72-42(2)54(44(4)79(72)75(78,76)77)20-10-47-12-22-56(62(35-47)74(88)89)70-59-25-17-51(82)38-65(59)95-66-39-52(83)18-26-60(66)70/h7-8,11-18,21-26,34-39,80,82H,27-33,40H2,1-4H3,(H,84,85)(H,86,87)(H,88,89)/p-3
InChI key: YFBRUMCDJWXFCA-UHFFFAOYSA-K
SMILES: CC1=C(C#Cc2ccc(c(c2)C(=O)[O-])c2c3ccc(O)cc3oc3cc(=O)ccc23)C(=[N+]2C1=C(c1c(C)c(C#Cc3ccc(c(c3)C(=O)[O-])c3c4ccc(O)cc4oc4cc(=O)ccc34)c(C)n1[B-]2(F)F)c1ccc(cc1)C#CCOCCOCCOCCOCC(=O)[O-])C
Systematic name  (3):
  • 8-[4-[3-(11-カルボキシラト-1,4,7,10-テトラオキサウンデカン-1-イル)-1-プロピニル]フェニル]-2,6-ビス[4-(3-オキソ-6-ヒドロキシ-3H-キサンテン-9-イル)-3-カルボキシラトフェニルエチニル]-1,3,5,7-テトラメチル-4,4-ジフルオロ3a-アゾニア-4a-アザ-4-ボラ(V)-s-インダセン-4-イド
  • 8-[4-(1-カルボキシラト-2,5,8,11-テトラオキサテトラデカ-13-イン-14-イル)フェニル]-5,11-ビス({2-[3-カルボキシラト-4-(6-ヒドロキシ-3-オキソ-3H-キサンテン-9-イル)フェニル]エチニル})-2,2-ジフルオロ-4,6,10,12-テトラメチル-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-(1-carboxylato-2,5,8,11-tetraoxatetradec-13-yn-14-yl)phenyl]-5,11-bis({2-[3-carboxylato-4-(6-hydroxy-3-oxo-3H-xanthen-9-yl)phenyl]ethynyl})-2,2-difluoro-4,6,10,12-tetramethyl-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):
  • 8-[4-[3-(11-Carboxylato-1,4,7,10-tetraoxaundecane-1-yl)-1-propynyl]phenyl]-2,6-bis[4-(3-oxo-6-hydroxy-3H-xanthene-9-yl)-3-carboxylatophenylethynyl]-1,3,5,7-tetramethyl-4,4-difluoro 3a-azonia-4a-aza-4-bora(V)-s-indacene-4-ide
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