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Chemical ID: 4806514
Chemical ID:
4806514
Name [?]:
5-[[3-(1-adamantyl)-1-phenyl-pyrazol-4-yl]methylene]-1,4-dimethyl-2,6-dioxo-pyridine-3-carbonitrile
SMILES [?]:
CC1=C(C(=O)N(C(=O)C1=Cc2cn(nc2C34CC5CC(C3)CC(C5)C4)c6ccccc6)C)C#N
InChi [?]:
InChI=1/C28H28N4O2/c1-17-23(26(33)31(2)27(34)24(17)15-29)11-21-16-32(22-6-4-3-5-7-22)30-25(21)28-12-18-8-19(13-28)10-20(9-18)14-28/h3-7,11,16,18-20H,8-10,12-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,32,29,28,30,27,31,19,22,24,10,21,17,25,33,12,2,20,18,23,11,26,9,3,15,7,4,16,34,14,6,13,8,5/E:(4,5)(6,7)(8,9,10)(12,13,14)(18,19,20)/rA:34nCCCCONCOCCCCNNCCCCCCCCCCCCCCCCCCCN/rB:s1;d2;s3;d4;s4;s6;d7;s2s7;w9;s10;d11;s12;s13;s11d14;s15;s16;s17;s18;s19;s16s20;s20;s22;s18s23;s16s23;s13;s26;d27;s28;d29;d26s30;s6;s3;t33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H28N4O2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4179 |
Area: | 645.051 |
Solvation: | -3.70838 |
Coulombic: | -35.3039 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 452.548 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.75 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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