Chemical ID: 4806514

CC1=C(C(=O)N(C(=O)C1=Cc2cn(nc2C34CC5CC(C3)CC(C5)C4)c6ccccc6)C)C#N
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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