Dataset

nuclear magnetic resonance spectroscopy (NMR)

dataset for nuclear magnetic resonance spectroscopy (NMR)

Chemical Information

molecular Image
InChI InChI=1S/C113H125N9/c1-104(2,3)67-35-45-87-77(55-67)78-56-68(105(4,5)6)36-46-88(78)118(87)98-97(65-31-33-66(34-32-65)103-114-116-117-115-103)99(119-89-47-37-69(106(7,8)9)57-79(89)80-58-70(107(10,11)12)38-48-90(80)119)101(121-93-51-41-73(110(19,20)21)61-83(93)84-62-74(111(22,23)24)42-52-94(84)121)102(122-95-53-43-75(112(25,26)27)63-85(95)86-64-76(113(28,29)30)44-54-96(86)122)100(98)120-91-49-39-71(108(13,14)15)59-81(91)82-60-72(109(16,17)18)40-50-92(82)120/h31-64H,1-30H3,(H,114,115,116,117)
SMILES CC(c1ccc2c(c1)c1cc(ccc1n2c1c(c2ccc(cc2)c2nn[nH]n2)c(n2c3ccc(cc3c3c2ccc(c3)C(C)(C)C)C(C)(C)C)c(c(c1n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C
InChI Key JUPNGBZPIIBWPB-UHFFFAOYSA-N
Molecular Formula C113H125N9
Exact Mass 1609.262 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/JUPNGBZPIIBWPB-UHFFFAOYSA-N/CHMO0000591
License URL
Source https://www.chemotion-repository.net/inchikey/JUPNGBZPIIBWPB-UHFFFAOYSA-N/CHMO0000591
Version
Author Céline Leonhardt
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-04-22
Related Molecule
  • 3,6-ditert-butyl-9-[2,3,4,5-tetrakis(3,6-ditert-butylcarbazol-9-yl)-6-[4-(2H-tetrazol-5-yl)phenyl]phenyl]carbazole
    • Field Value
    Measurement Technique nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : Nov09-2021-braese

    date : 20211109

    starting time : 18.15

    label : CEL-129

    id : 79307

    Solvent : chloroform-D1 (CDCl3)

    temperature : 298.0 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

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