C.I. PIGMENT BLUE 62

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

Structure

InChI Key HDIHQTDEAZYIGX-UHFFFAOYSA-P
Smiles CC[NH+]=C1C=CC(=C(C2=CC=C(C=C2)N(CC)CC)C3=CC=C(C=C3)N(CC)CC)C4=CC=CC=C14.CC[NH+]=C1C=CC(=C(C2=CC=C(C=C2)N(CC)CC)C3=CC=C(C=C3)N(CC)CC)C4=CC=CC=C14.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2].[Cu+].[Cu+]
InChI
InChI=1S/2C33H39N3.6CN.2Cu.Fe/c2*1-6-34-32-24-23-31(29-13-11-12-14-30(29)32)33(25-15-19-27(20-16-25)35(7-2)8-3)26-17-21-28(22-18-26)36(9-4)10-5;6*1-2;;;/h2*11-24H,6-10H2,1-5H3;;;;;;;;;/q;;6*-1;2*+1;+2/p+2

Physicochemical Descriptors

Property Name Value
Molecular Formula C72H80Cu2FeN12
Molecular Weight 1294.46
AlogP 12.8
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 18.0
Polar Surface Area 183.23
Heavy Atoms 87.0

Cross References

Resources Reference
CAS NUMBER 82338-76-9
NORMAN SUSDAT
PubChem 91809052
CONTENTS