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Chemical ID: 7339466
Chemical ID:
7339466
Name [?]:
7-methyl-3-phenyl-9-(p-tolyl)-N-(4-tert-butylphenyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carboxamide
SMILES [?]:
Cc1ccc(cc1)n2c3c(c(n2)C)c(cc(n3)c4ccccc4)C(=O)Nc5ccc(cc5)C(C)(C)C
InChi [?]:
InChI=1/C31H30N4O/c1-20-11-17-25(18-12-20)35-29-28(21(2)34-35)26(19-27(33-29)22-9-7-6-8-10-22)30(36)32-24-15-13-23(14-16-24)31(3,4)5/h6-19H,1-5H3,(H,32,36)
InChi Info:
AuxInfo=1/1/N:1,13,34,35,36,21,20,22,19,23,3,7,29,31,28,32,4,6,15,2,11,18,30,27,5,14,16,10,9,24,33,26,17,12,8,25/E:(3,4,5)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:36nCCCCCCCNCCCNCCCCNCCCCCCCONCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s8d11;s11;d10;s14;d15;d9s16;s16;s18;d19;s20;d21;d18s22;s14;d24;s24;s26;s27;d28;s29;d30;d27s31;s30;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H30N4O |
All Atoms: | 66 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.1429 |
Area: | 728.137 |
Solvation: | -3.06057 |
Coulombic: | -35.5202 |
Bond Count [?]
All: | 40 |
Single: | 26 |
Double: | 14 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 474.596 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 8.39 |
LogP (Chemaxon): | 7.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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