Chemical ID: 4884299

c1ccc(cc1)c2ccc(cc2)C3=Nn4c(nnc4SC3)c5cccc(c5)Cl
Chemical ID:
4884299
Name [?]:
9-(3-chlorophenyl)-3-(4-phenylphenyl)-5-thia-1,2,7,8-tetrazabicyclo[4.3.0]nona-2,6,8-triene
SMILES [?]:
c1ccc(cc1)c2ccc(cc2)C3=Nn4c(nnc4SC3)c5cccc(c5)Cl
InChi [?]:
InChI=1/C22H15ClN4S/c23-19-8-4-7-18(13-19)21-24-25-22-27(21)26-20(14-28-22)17-11-9-16(10-12-17)15-5-2-1-3-6-15/h1-13H,14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,24,3,5,23,25,8,12,9,11,27,21,4,7,10,22,26,13,16,19,28,17,18,14,15,20/E:(2,3)(5,6)(9,10)(11,12)/rA:28nCCCCCCCCCCCCCNNCNNCSCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;d13;s14;s15;d16;s17;s15d18;s19;s13s20;s16;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H15ClN4S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:13.268
Area:608.018
Solvation:-1.93241
Coulombic:-16.3927
Bond Count [?]
All:32
Single:20
Double:12
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:402.9
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:7.58
LogP (Chemaxon):5.53

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