Dataset

19F nuclear magnetic resonance spectroscopy (19F NMR)

dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)

Chemical Info

molecular Image
InChI InChI=1S/C82H38F24N12O4.Zn/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94;/h3-30H,1-2H3,(H4,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2
SMILES COC(=O)c1ccc(cc1)c1[nH]c2c(n1)cc1c(c2)/C/2=N/c3n4[Zn]n5/c(=N\C1=N2)/c1c(ccc(c1/c/5=N/C1=N/C(=N\c4c2c3c(ccc2c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)/c2c1cc1c(c2)nc([nH]1)c1ccc(cc1)C(=O)OC)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI Key HLGFZUPAUVAIBA-UHFFFAOYSA-L
Molecular Formula C82H36F24N12O4Zn
Exact Mass 1774.583 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HLGFZUPAUVAIBA-UHFFFAOYSA-L/CHMO0000597
License URL
Source https://www.chemotion-repository.net/inchikey/HLGFZUPAUVAIBA-UHFFFAOYSA-L/CHMO0000597
Version
Author Olaf Fuhr
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-03-07
Related Molecule
  • zinc;methyl 4-[5,8,26,29-tetrakis[3,5-bis(trifluoromethyl)phenyl]-38-(4-methoxycarbonylphenyl)-2,11,16,18,23,32,37,39,43,45-decaza-44,46-diazanidaundecacyclo[31.9.1.13,10.112,22.124,31.04,9.013,21.015,19.025,30.034,42.036,40]hexatetraconta-1(43),2,4,6,8,10,12(45),13,15(19),16,20,22,24,26,28,30,32,34,36(40),37,41-henicosaen-17-yl]benzoate
    • Field Value
    Measurement Technique 19F nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.