PHENOL, 2-[[2-[[4,12-BIS(1,1-DIMETHYLETHYL)-2,14-DIMETHYL-10,6-NITRILO-6H-DIBENZO[H,K][1,7,10,3,5]DIOXATHIADIAZACYCLODODECIN-8-YL]OXY]-3-(1,1-DIMETHYLETHYL)-5-METHYLPHENYL]THIO]-6-(1,1-DIMETHYLETHYL)-4-METHYL-

/static/temp/default.svg Search structure
Keyword(s): Industrial Chemicals
Molecule Category Free-form
EPA CompTox DTXSID20894822

Structure

InChI Key ZMPFKUCKCYBRBK-UHFFFAOYSA-N
Smiles [H]OC1=C(SC2=C(OC3=NC4=NC(OC5=C(SC6=C(O4)C(=CC(C)=C6)C(C)(C)C)C=C(C)C=C5C(C)(C)C)=N3)C(=CC(C)=C2)C(C)(C)C)C=C(C)C=C1C(C)(C)C
InChI
InChI=1S/C47H57N3O4S2/c1-25-17-29(44(5,6)7)37(51)33(21-25)55-34-22-26(2)18-30(45(8,9)10)38(34)52-41-48-42-50-43(49-41)54-40-32(47(14,15)16)20-28(4)24-36(40)56-35-23-27(3)19-31(39(35)53-42)46(11,12)13/h17-24,51H,1-16H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H57N3O4S2
Molecular Weight 791.38
AlogP 13.99
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 86.59
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 37478-72-1
NORMAN SUSDAT
CONTENTS