Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C44H38ClF18N2.ClH/c1-35(2)28-22-24(18-20-37(46,47)39(50,51)41(54,55)43(58,59)60)10-14-30(28)64(5)32(35)16-12-26-8-7-9-27(34(26)45)13-17-33-36(3,4)29-23-25(11-15-31(29)65(33)6)19-21-38(48,49)40(52,53)42(56,57)44(61,62)63;/h10-23H,7-9H2,1-6H3;1H/q+1;/p-1/b20-18+,21-19+;
SMILES ClC1=C(CCC/C/1=C\C=C/1\N(C)c2c(C1(C)C)cc(cc2)/C=C/C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)/C=C/C1=[N+](C)c2c(C1(C)C)cc(cc2)/C=C/C(C(C(C(F)(F)F)(F)F)(F)F)(F)F.[Cl-]
InChI Key WNUUONRSJXPAFK-RRCQUFFISA-M
Molecular Formula C44H38Cl2F18N2
Exact Mass 1007.663 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WNUUONRSJXPAFK-RRCQUFFISA-M/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/WNUUONRSJXPAFK-RRCQUFFISA-M/CHMO0000595
Version
Author Alex Braun
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-11-06
Related Molecule
  • (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,3,3-trimethyl-5-[(E)-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5-[(E)-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]indole;chloride
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    139593334 PubChem
    The data in this table is sourced from UniChem at EBI.