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Chemical ID: 4632391
Chemical ID:
4632391
Name [?]:
ethyl 8-(4-isopropylphenyl)-1,6-diphenyl-4-thia-1,2,6,7-tetrazaspiro[4.5]deca-2,7-diene-3-carboxylate
SMILES [?]:
CCOC(=O)C1=NN(C2(S1)CCC(=NN2c3ccccc3)c4ccc(cc4)C(C)C)c5ccccc5
InChi [?]:
InChI=1/C29H30N4O2S/c1-4-35-28(34)27-31-33(25-13-9-6-10-14-25)29(36-27)20-19-26(23-17-15-22(16-18-23)21(2)3)30-32(29)24-11-7-5-8-12-24/h5-18,21H,4,19-20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,30,2,19,34,18,20,33,35,17,21,32,36,24,26,23,27,12,11,28,25,22,16,31,13,6,4,9,14,7,15,8,5,3,10/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:36cCCOCOCNNCSCCCNNCCCCCCCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6s9;s9;s11;s12;d13;s9s14;s15;s16;d17;s18;d19;d16s20;s13;s22;d23;s24;d25;d22s26;s25;s28;s28;s8;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30N4O2S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.0532 |
Area: | 719.206 |
Solvation: | -2.92696 |
Coulombic: | -38.363 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 498.64 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 7.88 |
LogP (Chemaxon): | 8.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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