Chemical ID: 4632609

CCc1ccc(cc1)C2=NN(C3(C=C2)N(N=C(S3)C(=O)C)c4ccc(cc4)C)c5ccccc5
Chemical ID:
4632609
Name [?]:
1-[8-(4-ethylphenyl)-6-phenyl-4-(p-tolyl)-1-thia-3,4,6,7-tetrazaspiro[4.5]deca-2,7,9-trien-2-yl]ethanone
SMILES [?]:
CCc1ccc(cc1)C2=NN(C3(C=C2)N(N=C(S3)C(=O)C)c4ccc(cc4)C)c5ccccc5
InChi [?]:
InChI=1/C28H26N4OS/c1-4-22-12-14-23(15-13-22)26-18-19-28(31(29-26)24-8-6-5-7-9-24)32(30-27(34-28)21(3)33)25-16-10-20(2)11-17-25/h5-19H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,21,2,32,31,33,30,34,24,26,4,8,5,7,23,27,14,13,25,19,3,6,29,22,9,17,12,10,16,11,15,20,18/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:34cCCCCCCCCCNNCCCNNCSCOCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s12;s9d13;s12;s15;d16;s12s17;s17;d19;s19;s15;s22;d23;s24;d25;d22s26;s25;s11;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H26N4OS
All Atoms:34
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:13.5893
Area:677.112
Solvation:-3.33848
Coulombic:-25.7765
Bond Count [?]
All:38
Single:25
Double:13
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:466.598
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:7.14
LogP (Chemaxon):8.96

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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