Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C114H120F5N7O/c1-105(2,3)61-31-41-81-71(51-61)72-52-62(106(4,5)6)32-42-82(72)122(81)98-92(104-121-120-103(127-104)91-93(115)95(117)97(119)96(118)94(91)116)99(123-83-43-33-63(107(7,8)9)53-73(83)74-54-64(108(10,11)12)34-44-84(74)123)101(125-87-47-37-67(111(19,20)21)57-77(87)78-58-68(112(22,23)24)38-48-88(78)125)102(126-89-49-39-69(113(25,26)27)59-79(89)80-60-70(114(28,29)30)40-50-90(80)126)100(98)124-85-45-35-65(109(13,14)15)55-75(85)76-56-66(110(16,17)18)36-46-86(76)124/h31-60H,1-30H3
SMILES Fc1c(F)c(c2nnc(o2)c2c(n3c4ccc(cc4c4c3ccc(c4)C(C)(C)C)C(C)(C)C)c(n3c4ccc(cc4c4c3ccc(c4)C(C)(C)C)C(C)(C)C)c(c(c2n2c3ccc(cc3c3c2ccc(c3)C(C)(C)C)C(C)(C)C)n2c3ccc(cc3c3c2ccc(c3)C(C)(C)C)C(C)(C)C)n2c3ccc(cc3c3c2ccc(c3)C(C)(C)C)C(C)(C)C)c(c(c1F)F)F
InChI Key JJCSWCBTTYWIMA-UHFFFAOYSA-N
Molecular Formula C114H120F5N7O
Exact Mass 1699.211 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/JJCSWCBTTYWIMA-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/JJCSWCBTTYWIMA-UHFFFAOYSA-N/CHMO0000595
Version
Author Martina Constanze Kämpfe
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-04-22
Related Molecule
  • 2-(2,3,4,5,6-pentafluorophenyl)-5-[2,3,4,5,6-pentakis(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,4-oxadiazole
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : Nov20-2021-braese

    date : 20211120

    starting time : 11.01

    label : CEL-198

    id : 86116

    Solvent : chloroform-D1 (CDCl3)

    temperature : 298 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

    Version : 0

    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.