iron(3+); 2,3,7,8,12,13,17,18-octakis(bromanyl)-5,10,15,20-tetrakis[2,3,4,5,6-pentakis(fluoranyl)phenyl]porphyrin-21,22-diide; chloride

Systemtic Name: iron(3+); 2,3,7,8,12,13,17,18-octakis(bromanyl)-5,10,15,20-tetrakis[2,3,4,5,6-pentakis(fluoranyl)phenyl]porphyrin-21,22-diide; chloride Openeye Name: ferric 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin-21,22-diide chloride CAS Name: iron(3+); 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin-21,22-diide; chloride IUPAC Name: iron(3+); 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin-21,22-diide; chloride Traditional Name: ferric 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphine-21,22-diide chloride Formula: C44Br8ClF20FeN4 MolecularWeight: 1694.995664

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1(=C2C(=C(C(=C(C3=NC(=C(C4=NC(=C(C5=C(C(=C1[N-]5)Br)Br)C6=C(C(=C(C(=C6F)F)F)F)F)C(=C4Br)Br)C7=C(C(=C(C(=C7F)F)F)F)F)C(=C3Br)Br)C8=C(C(=C(C(=C8F)F)F)F)F)[N-]2)Br)Br)C9=C(C(=C(C(=C9F)F)F)F)F.[Cl-].[Fe+3]

Isomeric SMILES

C1(=C2C(=C(C(=C(C3=NC(=C(C4=NC(=C(C5=C(C(=C1[N-]5)Br)Br)C6=C(C(=C(C(=C6F)F)F)F)F)C(=C4Br)Br)C7=C(C(=C(C(=C7F)F)F)F)F)C(=C3Br)Br)C8=C(C(=C(C(=C8F)F)F)F)F)[N-]2)Br)Br)C9=C(C(=C(C(=C9F)F)F)F)F.[Cl-].[Fe+3]

InChI

InChI=1S/C44Br8F20N4.ClH.Fe/c45-9-11(47)39-6(2-19(55)27(63)34(70)28(64)20(2)56)41-13(49)15(51)43(75-41)8(4-23(59)31(67)36(72)32(68)24(4)60)44-16(52)14(50)42(76-44)7(3-21(57)29(65)35(71)30(66)22(3)58)40-12(48)10(46)38(74-40)5(37(9)73-39)1-17(53)25(61)33(69)26(62)18(1)54;;/h;1H;/q-2;;+3/p-1