8-bromanyl-1,3,5-tris[(2,6-disulfophenyl)-sulfinato-amino]naphthalene

Systemtic Name: 8-bromanyl-1,3,5-tris[(2,6-disulfophenyl)-sulfinato-amino]naphthalene Openeye Name: 8-bromo-1,3,5-tris(N-sulfinato-2,6-disulfo-anilino)naphthalene CAS Name: 8-bromo-1,3,5-tris(N-sulfinato-2,6-disulfoanilino)naphthalene IUPAC Name: 8-bromo-1,3,5-tris(N-sulfinato-2,6-disulfoanilino)naphthalene Traditional Name: 8-bromo-1,3,5-tris(N-sulfinato-2,6-disulfo-anilino)naphthalene Formula: C28H19BrN3O24S9-3 MolecularWeight: 1149.94516

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C(=C1)S(=O)(=O)O)N(C2=C3C=C(C=C(C3=C(C=C2)Br)N(C4=C(C=CC=C4S(=O)(=O)O)S(=O)(=O)O)S(=O)[O-])N(C5=C(C=CC=C5S(=O)(=O)O)S(=O)(=O)O)S(=O)[O-])S(=O)[O-])S(=O)(=O)O

Isomeric SMILES

C1=CC(=C(C(=C1)S(=O)(=O)O)N(C2=C3C=C(C=C(C3=C(C=C2)Br)N(C4=C(C=CC=C4S(=O)(=O)O)S(=O)(=O)O)S(=O)[O-])N(C5=C(C=CC=C5S(=O)(=O)O)S(=O)(=O)O)S(=O)[O-])S(=O)[O-])S(=O)(=O)O

InChI

InChI=1S/C28H22BrN3O24S9/c29-16-10-11-17(31(58(35)36)27-21(62(45,46)47)6-2-7-22(27)63(48,49)50)15-12-14(30(57(33)34)26-19(60(39,40)41)4-1-5-20(26)61(42,43)44)13-18(25(15)16)32(59(37)38)28-23(64(51,52)53)8-3-9-24(28)65(54,55)56/h1-13H,(H,33,34)(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/p-3