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Chemical ID: 7009270
Chemical ID:
7009270
Name [?]:
3-[(1,3-diphenylpyrazol-4-yl)methylene]-7-(4-tert-butylphenyl)-2-thia-5,6,8-triazabicyclo[3.3.0]octa-6,8-dien-4-one
SMILES [?]:
CC(C)(C)c1ccc(cc1)c2nc3n(n2)c(=O)c(=Cc4cn(nc4c5ccccc5)c6ccccc6)s3
InChi [?]:
InChI=1/C30H25N5OS/c1-30(2,3)23-16-14-21(15-17-23)27-31-29-35(33-27)28(36)25(37-29)18-22-19-34(24-12-8-5-9-13-24)32-26(22)20-10-6-4-7-11-20/h4-19H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,28,34,27,29,33,35,26,30,32,36,7,9,6,10,19,21,25,8,20,5,31,18,24,11,16,13,2,12,23,15,22,14,17,37/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:37nCCCCCCCCCCCNCNNCOCCCCNNCCCCCCCCCCCCCS/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d11s14;s14;d16;s16;w18;s19;d20;s21;s22;s20d23;s24;s25;d26;s27;d28;d25s29;s22;s31;d32;s33;d34;d31s35;s13s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H25N5OS |
All Atoms: | 62 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.6234 |
Area: | 755.597 |
Solvation: | -3.26652 |
Coulombic: | -32.9443 |
Bond Count [?]
All: | 42 |
Single: | 27 |
Double: | 15 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 503.619 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 7.59 |
LogP (Chemaxon): | 8.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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