This information is based on the molecular structure shown on the left side. For a decoupled sample, please refer to its individual details.

Formula: C80H32F24N12O4Zn


Canonical SMILES:
OC(=O)c1ccc(cc1)c1nc2c([nH]1)cc1c(c2)C2=N/C/1=N\c1c3c(ccc(c3c3n1[Zn]n1/c(=N\2)/c2c(ccc(c2/c/1=N/C1=N/C(=N\3)/c2c1cc1c(c2)nc([nH]1)c1ccc(cc1)C(=O)O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C80H34F24N12O4.Zn/c81-73(82,83)37-13-33(14-38(21-37)74(84,85)86)45-9-11-47(35-17-41(77(93,94)95)23-42(18-35)78(96,97)98)59-57(45)67-111-63-49-25-53-54(106-61(105-53)29-1-5-31(6-2-29)71(117)118)26-50(49)64(109-63)112-68-58-46(34-15-39(75(87,88)89)22-40(16-34)76(90,91)92)10-12-48(36-19-43(79(99,100)101)24-44(20-36)80(102,103)104)60(58)70(116-68)114-66-52-28-56-55(27-51(52)65(110-66)113-69(59)115-67)107-62(108-56)30-3-7-32(8-4-30)72(119)120;/h1-28H,(H6,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120);/q;+2/p-2
InChIKey:
LZLBFGNMDBPDEG-UHFFFAOYSA-L
Exact Mass:
Crosslinks:   


Published on 2025-03-07This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.

 

1H nuclear magnetic resonance spectroscopy (1H NMR) 
Author: Lukas Langer1

1. IOC, Karlsruhe Institute of Technology, Deutschland

Analysis DOI:
Analysis ID:
Content:   
1H NMR (400 MHz, THF-d8 [3.58 ppm], ppm) δ = 12.47–12.46 (m, 2H), 8.99–8.97 (m, 4H), 8.89–8.87 (m, 4H), 8.75 (s, 2H), 8.60 (s, 1H), 8.56 (d, J = 7.4 Hz, 3H), 8.48–8.46 (m, 4H), 8.36 (d, J = 9.5 Hz, 2H), 8.31 (d, J = 8.1 Hz, 4H), 8.26–8.24 (m, 4H). Due to peak broadening (2H) signals are missing. Impurities: 6.83 (unknown), 5.14–5.11 (DCM), 2.57–2.40 (water), 1.89 (acetic acid), 1.29 (grease), 0.90–0.85 (grease), 0.11 (grease).
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