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CAS No. : | 21797-13-7 | MDL No. : | MFCD00043297 |
Formula : | C8H12B2F8N4Pd | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YWMRPVUMBTVUEX-UHFFFAOYSA-N |
M.W : | 444.24 | Pubchem ID : | 2734560 |
Synonyms : |
|
Num. heavy atoms : | 23 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 12.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 66.28 |
TPSA : | 95.16 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.91 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 4.37 |
Log Po/w (WLOGP) : | 8.08 |
Log Po/w (MLOGP) : | 0.31 |
Log Po/w (SILICOS-IT) : | -0.19 |
Consensus Log Po/w : | 2.52 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.35 |
Solubility : | 0.002 mg/ml ; 0.00000449 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -6.08 |
Solubility : | 0.000366 mg/ml ; 0.000000824 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -0.1 |
Solubility : | 349.0 mg/ml ; 0.785 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.55 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P304+P340 | UN#: | N/A |
Hazard Statements: | H332 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | In tetrahydrofuran; for 24h; | 2.22 g (5 mmol) of <strong>[21797-13-7]tetrakis(acetonitrile)palladium(II) tetrafluoroborate</strong> (CH3CN)4Pd(BF4)2, in 30 ml of tetrahydrofuran, were treated with 2.71 g of KBFST (10 mmol). After stirring for 24 hours, the reaction medium was filtered in order to remove the potassium tetrafluoroborate, KBF4, precipitate and then the solvent was evaporated off. The 3,5-difluorosulfonyl-1,2,4-triazole salt of tetrakis-(acetonitrile)palladium(II) was obtained quantitatively. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | In dimethyl sulfoxide; at 50.0℃; for 1h; | (2) Synthesis of M12L24 Polyhedral Transition Metal Complex (Polyhedral Complex (2b)) The glucopyranoside (2) (65.5 mg, 0.100 mmol) obtained in (1) was added to a DMSO solution of Pd(BF4)2(CH3CN)4 (10 mM, 5.1 ml), and the mixture was stirred at 50 C. for 1 hour.It was confirmed by 1H-NMR analysis and CSI-MS analysis that the polyhedral complex (2b) was obtained quantitatively.A white solid precipitated when adding ethyl acetate and diethyl ether to the reaction mixture. The white solid was collected by filtration, washed with diethyl ether, and dried under vacuum to obtain the target complex (yield: 85%). The complex was decomposed at 250 C. when measuring the melting point.The NMR data, the mass spectrometry results, the IR data, and the elemental analysis results for the polyhedral complex (2b) are given below.1H-NMR (500 MHz, DMSO-d6, 27 C., delta ppm) 9.31 (br, 96H), 8.18 (br, 96H), 7.96 (br, 96H), 7.76 (br, 96H), 7.61 (br, 48H), 7.24 (br, 24H), 4.95 (br, 48H), 488 (br, 24H), 4.51 (br, 48H), 4.46 (br, 24H), 4.30 (d, j=7.6 Hz, 24H), 4.25 (br, 24H), 4.00 (br, 24H), 3.66 (br, 24H), 3.46 (br, 24H), 3.18 (br, 24H), 3.12 (br, 48H), 3.05 (br, 24H).13C-NMR (125 MHz, DMSO-d6, 27 C. delta ppm) 160.7 (C), 15.1.0 (CH), 149.4 (C), 134.3 (C) 133.9 (CH), 132.2 (CH), 127.5 (CH), 124.6 (CH), 1.2-4.0 (CH), 116.6 (C), 103.1 (CH), 93.2 (C), 87.5 (C), 76.9 (CH), 76.7 (CH), 73.4 (CH), 73.3 (CH2), 69.9 (CH), 67.8 (CH2), 60.9 (CH2) (one signal attributed to the aromatic ring overlapped another signal, and was not observed clearly).Diffusion coefficient D=2.6×10-11 m2s-1 (DMSO-d6, 300 K), 7.9×10-11 m2s-1 (DMSO-d6:CDCl3=1:3, 300 K) by 1H nuclei.CSI-MS (BF4- salt, DMSO:CH3CN=1:15): calcd for [M-7 (BF4-)]8+ 2638.0. found 2638.5. calcd for [M-8 (BF4-)]8+ 2297.4. found 2297.8. calcd for [M-9 (BF4-)]9+ 2032.5. found 2032.7. calcd for [M-10 (BF4-)]10+ 1820.6. found 1820.9. calcd for [M-11 (BF4-)]11+ 1647.2. found 1647.5. calcd for [M-12 (BF4-)]12+ 1502.7. found 1503.0. calcd for [M-13 (BF4-)]13+ 1380.4. found 1380.7. calcd for [M-14 (BF4-)]14+ 1275.6. found 1276.0.IR (KBr, cm-1) 2879, 2208, 1612, 1491, 1431, 1292, 1223, 1074, 1035, 821, 791, 698, 567.Elemental analysis: Calcd for C960H816N48O168B24F96Pd12.24DMSO.40H2O: C, 56.45; H, 4.77; N, 3.06.Found: C, 56.63; H, 5.12; N, 3.35. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In N,N-dimethyl-formamide; at 20.0℃; for 1h; | Nitrate and tetrafluoroborate salts of 2 were obtained bystirring 1 (0.05 g, 0.18mmol, 2 equiv.) and the appropriatemetal salt (0.09 mmol, 1 equiv.) in DMF (5 ml) for 1 hbefore leaving for vapour diffusion of diethyl ether.Filtration of the resulting precipitate, followed by washingwith diethyl ether and drying in vacuo, yielded the pureproducts. For full characterisation see the SupportingInformation. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | In dimethylsulfoxide-d6; for 0.0833333h;Sonication; | 2,6-Bis[4-(3-pyridinyl)phenyl]-4-hydroxymethylpyridine(diartripy) (8.9 mg, 0.021 mmol) and <strong>[21797-13-7]tetrakis(acetonitrile)palladium(II) tetrafluoroborate</strong> (4.8 mg, 0.011 mmol) weredissolved in d6-DMSO (0.75 mL) and sonicated for 5 min.Slow diffusion of ethyl acetate over 24 h resulted in theformation of a precipitate. The supernatant was decantedoff and the solid was dried in vacuo to give [Pd2(-diartripy)4](BF4)4 as an off-white powder (10.3 mg,0.0046 mmol, 87%). 1H NMR (500MHz, d6-DMSO): d9.81 (s, 2H, H2), 9.61 (d, J 5.8 Hz, 2H, H6), 8.56 (d,J 8.1 Hz, 2H, H4), 8.53 (d, J 8.4 Hz, 4H, H9), 8.12 (d, J 8.4 Hz, 4H, H8), 7.97 (s, 2H, H12), 7.94 (dd, J 7.9,5.9 Hz, 2H, H5), 5.50 (t, J 5.7 Hz, 1H, H15), 4.65 (d,J 5.5 Hz, 2H, H14). DOSY (d6-DMSO, 298 K): D 0.7£ 10210m2 s21. 13C NMR (125MHz, d6-DMSO): d171.48, 154.26, 149.81, 148.49, 139.31, 138.47, 137.86,134.60, 127.55, 127.36, 118.07, 117.03, 61.81. HR-ESIMS(CH3CN) m/z 1024.2596 [Pd2(C28H21N3O)4(-BF4)2]2calcd 1024.2156; 653.8379 [Pd2(C28H21N3O)4(-BF4)]3calcd 653.8759; 468.6271 [Pd2(C28H21N3O)4]4calcd 468.7060. IR (ATR) n (cm21): 3558, 1603, 1438,1053, 809, 697, 663. UV-vis (CH3CN) lmax (1/L mol21 -cm21): 222 (216,000), 281 (150,000). Anal. calcd for[Pd2(C28H21N3O)4](BF4)4z8(H2O): C 56.85, H 4.26,N 7.10; Found: C 56.60, H 4.04, N 7.04%. Single crystalsof X-ray diffraction quality were grown by vapourdiffusion of diethyl ether into a DMSO/DMF solution ofthe cage complex. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With caesium carbonate; In acetonitrile; at 20.0℃; | Hydroxyoxazoline 6 (113 mg, 0.510 mmol) was dissolved in MeCN (7 mL) to which was added Cs2CO3 (184 mg, 0.560 mmol). As the suspension stirred, it became dark yellow. After 2-5 minutes, [Pd(NCMe)4](BF4)2 (106 mg,0.240 mmol) was added to the stirred mixture, and the solution immediately became reddish brown. The reaction was allowed to stir at room temperature overnight. The bright yellow precipitate that formed was filtered through Celite to separate it from the yellow-orange supernatant; the precipitate was washed with cold MeCN. The crude productwas crystallized from acetone-hexanes giving 114.8 mg (89 %) of pure 4a. |