C.I. PIGMENT VIOLET 39

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Keyword(s): Food Contact Chemicals
Molecule Category Free-form
EPA CompTox DTXSID001013040

Structure

InChI Key PLKLEWIMLZOGBI-UHFFFAOYSA-K
Smiles CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[O-]P(=O)([O-])[O-].[O-][Mo](=O)(=O)[O-]
InChI
InChI=1S/5C25H30N3.Mo.H3O4P.4O/c5*1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;;1-5(2,3)4;;;;/h5*7-18H,1-6H3;;(H3,1,2,3,4);;;;/q5*+1;;;;;2*-1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C125H150MoN15O8P
Molecular Weight 2118.06
AlogP 19.0
Hydrogen Bond Acceptor 16.0
Number of Rotational Bond 20.0
Polar Surface Area 247.7
Heavy Atoms 150.0

Cross References

Resources Reference
CAS NUMBER 64070-98-0
NORMAN SUSDAT
PubChem 11979796
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