Molecule ID: 73264

IUPAC Name: 5-[[4-chloro-6-[4-[[4-chloro-6-[[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid

Description: The molecule is a bis(azo) compound that consists of a benzene core having two (4-amino-6-chloro-1,3,5-triazin-2-yl)amino groups attached at positions 1 and 4 and which in turn have 5-hydroxy-6-[(2-sulfophenyl)diazenyl]-2,7-disulfonaphthalen-4-yl groups attached to their 4-amino functions. It has a role as a dye. It is a bis(azo) compound, a member of azobenzenes, a chloro-1,3,5-triazine, a diamino-1,3,5-triazine and a naphthalenesulfonic acid.

SMILES: O=S(=O)(O)c1cc(N=c2nc(Nc3ccc(Nc4nc(Cl)[nH]c(=Nc5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)c(N=Nc7ccccc7S(=O)(=O)O)c(O)c56)n4)cc3)nc(Cl)[nH]2)c2c(O)c(N=Nc3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1

SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][Branch2][Branch2][O][N][=C][N][=C][Branch2][#Branch1][O][N][C][=C][C][=C][Branch2][=Branch1][=C][N][C][N][=C][Branch1][C][Cl][NH1][C][=Branch2][Branch1][=C][=N][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch2][Ring1][Ring1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring2][Ring1][#C][Ring2][Ring1][#Branch1][N][=Ring2][Ring2][#Branch1][C][=C][Ring2][Ring2][=C][N][=C][Branch1][C][Cl][NH1][Ring2][Branch1][=Branch1][=C][C][Branch1][C][O][=C][Branch2][Ring1][Ring1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring2][Ring1][#Branch1][=C][Ring2][#Branch1][C]

InChI: InChI=1S/C44H30Cl2N14O20S6/c45-39-51-41(55-43(53-39)49-27-17-23(81(63,64)65)13-19-15-31(85(75,76)77)35(37(61)33(19)27)59-57-25-5-1-3-7-29(25)83(69,70)71)47-21-9-11-22(12-10-21)48-42-52-40(46)54-44(56-42)50-28-18-24(82(66,67)68)14-20-16-32(86(78,79)80)36(38(62)34(20)28)60-58-26-6-2-4-8-30(26)84(72,73)74/h1-18,61-62H,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,47,49,51,53,55)(H2,48,50,52,54,56)

Molecular Properties:
- Polar Surface Area: 592.0 Ų
- LogP: 6.4