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Chemical ID: 6550155
Chemical ID:
6550155
Name [?]:
2-[3-(trifluoromethyl)phenyl]-4-[(2,4,6-trimethylphenyl)aminomethylene]isoquinoline-1,3-dione
SMILES [?]:
Cc1cc(c(c(c1)C)NC=C2c3ccccc3C(=O)N(C2=O)c4cccc(c4)C(F)(F)F)C
InChi [?]:
InChI=1/C26H21F3N2O2/c1-15-11-16(2)23(17(3)12-15)30-14-22-20-9-4-5-10-21(20)24(32)31(25(22)33)19-8-6-7-18(13-19)26(27,28)29/h4-14,30H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,33,14,15,25,26,24,13,16,7,3,28,10,2,6,4,27,23,12,17,11,5,18,21,29,30,31,32,9,20,19,22/E:(2,3)(11,12)(16,17)(27,28,29)/rA:33nCCCCCCCCNCCCCCCCCCONCOCCCCCCCFFFC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;w10;s11;s12;d13;s14;d15;d12s16;s17;d18;s18;s11s20;d21;s20;s23;d24;s25;d26;d23s27;s27;s29;s29;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H21F3N2O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7794 |
Area: | 639.151 |
Solvation: | -3.1994 |
Coulombic: | -58.2767 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 450.452 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.23 |
LogP (Chemaxon): | 6.2 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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