1,6-Naphthalenedisulfonic acid, 8-hydroxy-7-[[3′-hydroxy-4′-[[1-hydroxy-6-(phenylamino)-3-sulfo-2-naphthalenyl]azo]-3-methoxy[1,1′-biphenyl]-4-yl]azo]-, copper complex

84989-55-9

CAS Name

Cuprate(3-), [8-hydroxy-7-[[3′-hydroxy-4′-[[1-hydroxy-6-(phenylamino)-3-sulfo-2-naphthalenyl]azo]-3-methoxy[1,1′-biphenyl]-4-yl]azo]-1,6-naphthalenedisulfonato(5-)]-, trisodium

Molecular Formula

C₃₉H₂₄CuN₅O₁₃S₃.3Na

Other Names and Identifiers

InChI

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

SMILES

S(=O)(=O)([O-])C1=C2C(=C3C(=C1)C=C(NC4=CC=CC=C4)C=C3)[O-][Cu+2]5[N](=N2)C=6C([O-]5)=CC(=CC6)C7=CC(OC)=C(N=NC=8C(S(=O)(=O)[O-])=CC9=C(C8O)C(S(=O)(=O)[O-])=CC=C9)C=C7.[Na+]

Canonical SMILES

[Na+].O=S(=O)([O-])C=1C=CC=C2C=C(C(N=NC=3C=CC(=CC3OC)C=4C=CC5=C([O-][Cu+2]6[O-]C=7C(N=[N]56)=C(C=C8C=C(C=CC87)NC=9C=CC=CC9)S(=O)(=O)[O-])C4)=C(O)C21)S(=O)(=O)[O-]

Other Names for this Substance