[N,N',N''-TRIS[3-[(2-ETHYLHEXYL)OXY]PROPYL]-29H,31H-PHTHALOCYANINE-1,16,23-TRISULPHONAMIDATO(2-)-N29,N30,N31,N32]COPPER

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Keyword(s): Food Contact Chemicals
Molecule Category Free-form
EPA CompTox DTXSID301015102

Structure

InChI Key IFHACLJJQAMXMK-UHFFFAOYSA-N
Smiles [Cu++].CCCCC(CC)COCCCNS(=O)(=O)C1=CC2=C3[N-]C(N=C4/N=C(/N=C5[N-]C(=N/C6=N/C(=N3)/C3=C6C=CC=C3)C3=C5C(=CC=C3)S(=O)(=O)NCCCOCC(CC)CCCC)C3=C4C=C(C=C3)S(=O)(=O)NCCCOCC(CC)CCCC)=C2C=C1
InChI
InChI=1S/C65H85N11O9S3.Cu/c1-7-13-22-44(10-4)41-83-36-19-33-66-86(77,78)47-29-31-51-54(39-47)63-71-59-50-26-17-16-25-49(50)58(69-59)70-62-53-27-18-28-56(88(81,82)68-35-21-38-85-43-46(12-6)24-15-9-3)57(53)65(76-62)75-61-52-32-30-48(40-55(52)64(74-61)73-60(51)72-63)87(79,80)67-34-20-37-84-42-45(11-5)23-14-8-2;/h16-18,25-32,39-40,44-46,66-68H,7-15,19-24,33-38,41-43H2,1-6H3;/q-2;+2

Physicochemical Descriptors

Property Name Value
Molecular Formula C65H85CuN11O9S3
Molecular Weight 1322.5
AlogP 11.73
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 36.0
Polar Surface Area 271.74
Heavy Atoms 89.0

Cross References

Resources Reference
CAS NUMBER 69898-57-3
NORMAN SUSDAT
PubChem 154734681
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