2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-[[3-hydroxy-4′-[[1-hydroxy-7-(phenylamino)-3-sulfo-2-naphthalenyl]azo]-3′-methoxy[1,1′-biphenyl]-4-yl]azo]-, copper complex

86437-48-1

CAS Name

Cuprate(3-), [3-hydroxy-4-[[3-hydroxy-4′-[[1-hydroxy-7-(phenylamino)-3-sulfo-2-naphthalenyl]azo]-3′-methoxy[1,1′-biphenyl]-4-yl]azo]-2,7-naphthalenedisulfonato(5-)]-, trisodium

Molecular Formula

C₃₉H₂₄CuN₅O₁₃S₃.3Na

Other Names and Identifiers

InChI

InChI=1S/C39H29N5O13S3.Cu.3Na/c1-57-33-17-22(9-14-31(33)42-44-37-34(59(51,52)53)18-23-7-10-26(20-29(23)38(37)46)40-25-5-3-2-4-6-25)21-8-13-30(32(45)16-21)41-43-36-28-12-11-27(58(48,49)50)15-24(28)19-35(39(36)47)60(54,55)56;;;;/h2-20,40,45-47H,1H3,(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;+2;3*+1/p-5

InChIKey

InChIKey=YMRJGUZWYSRPPH-UHFFFAOYSA-I

SMILES

S(=O)(=O)([O-])C=1C2=C([N]=3[Cu+2]([O-]2)[O-]C=4C(N3)=CC=C(C4)C5=CC(OC)=C(N=NC=6C(S(=O)(=O)[O-])=CC7=C(C6O)C=C(NC8=CC=CC=C8)C=C7)C=C5)C=9C(C1)=CC(S(=O)(=O)[O-])=CC9.[Na+]

Canonical SMILES

[Na+].O=S(=O)([O-])C=1C=CC=2C(C1)=CC(=C3[O-][Cu+2]4[O-]C5=CC(=CC=C5N=[N]4C32)C=6C=CC(N=NC7=C(O)C8=CC(=CC=C8C=C7S(=O)(=O)[O-])NC=9C=CC=CC9)=C(OC)C6)S(=O)(=O)[O-]

Other Names for this Substance