General Information of the Compound
| Compound ID |
CP0878843
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| Compound Name |
2-tert-Butyl-6-(4-(dimethylamino)phenyl)-4-(5-carboxythien-2-yl)-thiopyrylium Hexafluorophosphate
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| Structure |
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| Formula |
C22H24F6NO2PS2
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| Molecular Weight |
543.535
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| Canonical SMILES |
CN(C)c1ccc(-c2cc(-c3ccc(C(=O)O)s3)cc(C(C)(C)C)[s+]2)cc1.F[P-](F)(F)(F)(F)F
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| InChI |
InChI=1S/C22H23NO2S2.F6P/c1-22(2,3)20-13-15(17-10-11-18(26-17)21(24)25)12-19(27-20)14-6-8-16(9-7-14)23(4)5;1-7(2,3,4,5)6/h6-13H,1-5H3;/q;-1/p+1
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| InChIKey |
TYKDDVDRPBNAPI-UHFFFAOYSA-O
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound