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

Formula: C82H38F24N12O4


Canonical SMILES:
COC(=O)c1ccc(cc1)c1[nH]c2c(n1)cc1c(c2)/C/2=N/c3[nH]c(c4c3c(ccc4c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)/N=C/3\N=C(/N=c/4\[nH]/c(=N\C1=N2)/c1c(ccc(c41)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c3cc2c(c1)[nH]c(n2)c1ccc(cc1)C(=O)OC
InChI:
InChI=1S/C82H38F24N12O4/c1-121-73(119)33-7-3-31(4-8-33)63-107-55-27-51-52(28-56(55)108-63)66-111-65(51)113-69-59-47(35-15-39(75(83,84)85)23-40(16-35)76(86,87)88)11-13-49(37-19-43(79(95,96)97)25-44(20-37)80(98,99)100)61(59)71(117-69)115-67-53-29-57-58(110-64(109-57)32-5-9-34(10-6-32)74(120)122-2)30-54(53)68(112-67)116-72-62-50(38-21-45(81(101,102)103)26-46(22-38)82(104,105)106)14-12-48(60(62)70(114-66)118-72)36-17-41(77(89,90)91)24-42(18-36)78(92,93)94/h3-30H,1-2H3,(H,107,108)(H,109,110)(H2,111,112,113,114,115,116,117,118)
InChIKey:
GCLRGDQVYLWFGV-UHFFFAOYSA-N
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 = 12.75 (m, 2H), 8.95 (d, J = 8.3 Hz, 4H), 8.85 (m, 4H), 8.76–8.73 (m, 3H), 8.69 (s, 1H), 8.57–8.56 (m, 2H), 8.52–8.48 (m, 6H), 8.32 (m, 4H), 8.25–8.23 (m, 4H), 3.99 (s, 6H), 0.07–0.07 (m, 2H). Impurities: 3.23 (unknown), 2.48 (water), 1.29 (grease), 0.11 (grease).
Datasets