DIHYDROGEN [29H,31H-PHTHALOCYANINEDISULPHONATO(4-)-N29,N30,N31,N32]CUPRATE(2-), COMPOUND WITH 2,2,2-NITRILOTRIETHANOL (1:2)

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Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key BGFHPDIAIZBXBY-UHFFFAOYSA-N
Smiles [Cu++].OCCN(CCO)CCO.OCCN(CCO)CCO.[O-][S](=O)(=O)c1ccc2c3[n-]c4nc(nc5nc(nc6[n-]c(nc(n3)c2c1)c7ccccc67)c8c5cccc8[S]([O-])(=O)=O)c9ccccc49.[H+].[H+]
InChI
InChI=1S/C32H22N8O6S2/c41-47(42,43)15-12-13-20-22(14-15)31-37-27-18-8-3-4-9-19(18)28(34-27)39-32-24-21(10-5-11-23(24)48(44,45)46)30(40-32)36-26-17-7-2-1-6-16(17)25(33-26)35-29(20)38-31/h1-14,33-35,37-38H,(H,36,39,40)(H,41,42,43)(H,44,45,46)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H22N8O6S2
Molecular Weight 678.11
AlogP 6.41
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 2.0
Polar Surface Area 229.26
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 68035-71-2
NORMAN SUSDAT
CONTENTS