3-[(2Z)-5-chloranyl-2-[[3-[8-[2-[(Z)-[5-chloranyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]octyl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

Systemtic Name: 3-[(2Z)-5-chloranyl-2-[[3-[8-[2-[(Z)-[5-chloranyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]octyl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2Z)-5-chloro-2-[[3-[8-[2-[(Z)-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]octyl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2Z)-5-chloro-2-[[3-[8-[2-[(Z)-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]octyl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2Z)-5-chloro-2-[[3-[8-[2-[(Z)-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]octyl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2Z)-5-chloro-2-[[3-[8-[2-[(Z)-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]octyl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Formula: C56H52Cl2N4O6S6 MolecularWeight: 1140.33128

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=CC3=C(C=C2)SC(=[N+]3CCCCCCCC[N+]4=C(SC5=C4C=C(C=C5)C6=CC=CC=C6)C=C7N(C8=C(S7)C=CC(=C8)Cl)CCCS(=O)(=O)[O-])C=C9N(C1=C(S9)C=CC(=C1)Cl)CCCS(=O)(=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)C2=CC3=C(SC(=[N+]3CCCCCCCC[N+]4=C(SC5=C4C=C(C=C5)C6=CC=CC=C6)/C=C/7\SC8=C(N7CCCS(=O)(=O)[O-])C=C(C=C8)Cl)/C=C/9\SC1=C(N9CCCS(=O)(=O)[O-])C=C(C=C1)Cl)C=C2

InChI

InChI=1S/C56H52Cl2N4O6S6/c57-43-21-25-51-47(35-43)61(29-13-31-73(63,64)65)55(71-51)37-53-59(45-33-41(19-23-49(45)69-53)39-15-7-5-8-16-39)27-11-3-1-2-4-12-28-60-46-34-42(40-17-9-6-10-18-40)20-24-50(46)70-54(60)38-56-62(30-14-32-74(66,67)68)48-36-44(58)22-26-52(48)72-56/h5-10,15-26,33-38H,1-4,11-14,27-32H2