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

Formula: C48H38CuN3P2S


Canonical SMILES:
c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.[Cu]n1cccc1/C=N/c1nc2c(s1)cccc2
InChI:
InChI=1S/2C18H15P.C12H8N3S.Cu/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6-11-10(5-1)15-12(16-11)14-8-9-4-3-7-13-9;/h2*1-15H;1-8H;/q;;-1;+1/b;;14-8+;
InChIKey:
KVOIVNBYNQXCNY-BOCHJOTCSA-N
Exact Mass:
Crosslinks:   


Published on 2024-04-17This work is licensed under a Creative Commons Attribution 4.0 International License.

 

13C nuclear magnetic resonance spectroscopy (13C NMR) 
Author: Valentina Ferraro1

1. IOC, Karlsruhe Institute of Technology, Germany

Analysis DOI:
Analysis ID:
Content:   
13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 153.3 (CH), 152.1 (Cq), 142.7 (CH), 140.6 (Cq), 134.1 (d, J = 25.7 Hz, Cq, 6C), 133.8 (d, J = 14.5 Hz, CH, 12C), 132.2 (d, J = 9.9 Hz, Cq), 129.4 (CH, 6C), 128.6 (d, J = 12.2 Hz, CH), 128.3 (d, J = 8.5 Hz, CH, 12C), 125.7 (CH), 123.8 (Cq), 122.8 (CH), 121.1 (CH), 120.7 (CH), 116.5 (CH). Impurities: around 5% due to pentane (22.2 and 14.3 ppm) and unknown impurities (172.5, 133.0 and 131.9 ppm).
Datasets