Dataset

electrospray ionisation time-of-flight mass spectrometry (ESI TOF MS)

dataset for electrospray ionisation time-of-flight mass spectrometry (ESI TOF MS)

Chemical Information

molecular Image
InChI InChI=1S/C64H54N2O4S2/c1-67-55-29-21-51(22-30-55)65(52-23-31-56(68-2)32-24-52)49-17-13-47(14-18-49)61-37-39-63(71-61)59-41-43-5-9-45(59)11-7-44-6-10-46(12-8-43)60(42-44)64-40-38-62(72-64)48-15-19-50(20-16-48)66(53-25-33-57(69-3)34-26-53)54-27-35-58(70-4)36-28-54/h5-6,9-10,13-42H,7-8,11-12H2,1-4H3
SMILES COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)c1ccc(s1)c1cc2CCc3ccc(CCc1cc2)cc3c1ccc(s1)c1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)OC
InChI Key BHWXSUYBQOTELE-UHFFFAOYSA-N
Molecular Formula C64H54N2O4S2
Exact Mass 979.255 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BHWXSUYBQOTELE-UHFFFAOYSA-N/CHMO0000736
License URL
Source https://www.chemotion-repository.net/inchikey/BHWXSUYBQOTELE-UHFFFAOYSA-N/CHMO0000736
Version
Author Henrik Tappert
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-06-05
Related Molecule
  • 4-[5-[11-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
    • Field Value
    Measurement Technique CHMO:0000736
    Measurement Variables
    Data-Source Molecule ID Data-Source
    169408870 PubChem
    The data in this table is sourced from UniChem at EBI.