CUPRATE(1-), [9,16,23-TRIS(AMINOSULFONYL)-29H,31H-PHTHALOCYANINE-2-SULFONATO(3-)-N2^9^,N3^0^,N3^1^,N3^2^]-, AMMONIUM, (SP-4-2)-

/static/temp/default.svg Search structure
Keyword(s): Food Contact Chemicals
Molecule Category Salt-form
EPA CompTox DTXSID30905195

Structure

InChI Key HXSYHZPVTOYIPY-UHFFFAOYSA-O
Smiles N.[Cu+].OS(O)(#N)C1=CC2=C(C=C1)C1=NC2=N/C2=N/C(=NC3=NC(=N/C4=C5C=CC(=CC5=C([N-]4)[N-]1)S(O)(O)#[NH+])C1=C3C=CC(=C1)S(O)(=N)=O)/C1=C2C=CC(=C1)S(O)(=O)=O
InChI
InChI=1S/C32H19N11O9S4.Cu.H3N/c33-53(44,45)13-1-5-17-21(9-13)29-36-25(17)38-30-23-11-15(55(35,48)49)3-7-19(23)27(40-30)42-32-24-12-16(56(50,51)52)4-8-20(24)28(43-32)41-31-22-10-14(54(34,46)47)2-6-18(22)26(37-29)39-31;;/h1-12H,(H7-2,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52);;1H3/q-2;+1;/p+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H23CuN12O9S4
Molecular Weight 909.99
AlogP 5.45
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 1.0
Polar Surface Area 387.67
Heavy Atoms 58.0

Cross References

Resources Reference
CAS NUMBER 100063-55-6
NORMAN SUSDAT
PubChem 138396519
CONTENTS