2,4-bis(chloranyl)-3-[10,15,20-tris[2,6-bis(chloranyl)-3-sulfo-phenyl]-2,3,7,8,12,13,17,18-octakis(chloranyl)porphyrin-21,22-diid-5-yl]benzenesulfonic acid; iron(2+)

Systemtic Name: 2,4-bis(chloranyl)-3-[10,15,20-tris[2,6-bis(chloranyl)-3-sulfo-phenyl]-2,3,7,8,12,13,17,18-octakis(chloranyl)porphyrin-21,22-diid-5-yl]benzenesulfonic acid; iron(2+) Openeye Name: ferrous 2,4-dichloro-3-[2,3,7,8,12,13,17,18-octachloro-10,15,20-tris(2,6-dichloro-3-sulfo-phenyl)porphyrin-21,22-diid-5-yl]benzenesulfonic acid CAS Name: 2,4-dichloro-3-[2,3,7,8,12,13,17,18-octachloro-10,15,20-tris(2,6-dichloro-3-sulfophenyl)-5-porphyrin-21,22-diidyl]benzenesulfonic acid; iron(2+) IUPAC Name: 2,4-dichloro-3-[2,3,7,8,12,13,17,18-octachloro-10,15,20-tris(2,6-dichloro-3-sulfophenyl)porphyrin-21,22-diid-5-yl]benzenesulfonic acid; iron(2+) Traditional Name: ferrous 2,4-dichloro-3-[2,3,7,8,12,13,17,18-octachloro-10,15,20-tris(2,6-dichloro-3-sulfo-phenyl)porphine-21,22-diid-5-yl]besylic acid Formula: C44H12Cl16FeN4O12S4 MolecularWeight: 1539.93868

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C(=C1S(=O)(=O)O)Cl)C2=C3C(=C(C(=C(C4=NC(=C(C5=NC(=C(C6=C(C(=C2[N-]6)Cl)Cl)C7=C(C=CC(=C7Cl)S(=O)(=O)O)Cl)C(=C5Cl)Cl)C8=C(C=CC(=C8Cl)S(=O)(=O)O)Cl)C(=C4Cl)Cl)C9=C(C=CC(=C9Cl)S(=O)(=O)O)Cl)[N-]3)Cl)Cl)Cl.[Fe+2]

Isomeric SMILES

C1=CC(=C(C(=C1S(=O)(=O)O)Cl)C2=C3C(=C(C(=C(C4=NC(=C(C5=NC(=C(C6=C(C(=C2[N-]6)Cl)Cl)C7=C(C=CC(=C7Cl)S(=O)(=O)O)Cl)C(=C5Cl)Cl)C8=C(C=CC(=C8Cl)S(=O)(=O)O)Cl)C(=C4Cl)Cl)C9=C(C=CC(=C9Cl)S(=O)(=O)O)Cl)[N-]3)Cl)Cl)Cl.[Fe+2]

InChI

InChI=1S/C44H12Cl16N4O12S4.Fe/c45-9-1-5-13(77(65,66)67)25(49)17(9)21-37-29(53)31(55)39(61-37)22(18-10(46)2-6-14(26(18)50)78(68,69)70)41-33(57)35(59)43(63-41)24(20-12(48)4-8-16(28(20)52)80(74,75)76)44-36(60)34(58)42(64-44)23(40-32(56)30(54)38(21)62-40)19-11(47)3-7-15(27(19)51)79(71,72)73;/h1-8H,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);/q-2;+2