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Chemical ID: 5245937
Chemical ID:
5245937
Name [?]:
7,8-bis[2-oxo-2-(p-tolyl)ethyl]-3-phenyl-3,4,6-triazabicyclo[3.3.0]octa-6,8-dien-2-one
SMILES [?]:
Cc1ccc(cc1)C(=O)CC2=C3C(NN(C3=O)c4ccccc4)N=C2CC(=O)c5ccc(cc5)C
InChi [?]:
InChI=1/C29H25N3O3/c1-18-8-12-20(13-9-18)25(33)16-23-24(17-26(34)21-14-10-19(2)11-15-21)30-28-27(23)29(35)32(31-28)22-6-4-3-5-7-22/h3-15,28,31H,16-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,35,21,20,22,19,23,3,7,31,33,4,6,30,34,10,26,2,32,5,29,18,11,25,8,27,12,13,16,24,14,15,9,28,17/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:35cCCCCCCCCOCCCCNNCOCCCCCCNCCCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;d11;s12;s13;s14;s12s15;d16;s15;s18;d19;s20;d21;d18s22;s13;s11d24;s25;s26;d27;s27;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H25N3O3 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0235 |
Area: | 723.074 |
Solvation: | -6.05333 |
Coulombic: | -41.5165 |
Bond Count [?]
All: | 39 |
Single: | 25 |
Double: | 14 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 463.527 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.35 |
LogP (Chemaxon): | 5.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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