ruthenium(2+); 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,23-diide; dihydrate

Systemtic Name: ruthenium(2+); 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,23-diide; dihydrate Openeye Name: ruthenium(2+); 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,23-diide; dihydrate CAS Name: ruthenium(2+); 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,23-diide; dihydrate IUPAC Name: ruthenium(2+); 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,23-diide; dihydrate Traditional Name: ruthenium(2+); 5,10,15,20-tetramesitylporphine-22,23-diide; dihydrate Formula: C56H56N4O2Ru MolecularWeight: 918.13944

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=C(C=C(C=C7C)C)C)C8=C(C=C(C=C8C)C)C)C9=C(C=C(C=C9C)C)C)[N-]3)C.O.O.[Ru+2]

Isomeric SMILES

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=C(C=C(C=C7C)C)C)C8=C(C=C(C=C8C)C)C)C9=C(C=C(C=C9C)C)C)[N-]3)C.O.O.[Ru+2]

InChI

InChI=1S/C56H52N4.2H2O.Ru/c1-29-21-33(5)49(34(6)22-29)53-41-13-15-43(57-41)54(50-35(7)23-30(2)24-36(50)8)45-17-19-47(59-45)56(52-39(11)27-32(4)28-40(52)12)48-20-18-46(60-48)55(44-16-14-42(53)58-44)51-37(9)25-31(3)26-38(51)10;;;/h13-28H,1-12H3;2*1H2;/q-2;;;+2