5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide; ytterbium(3+); trihydrate

Systemtic Name: 5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide; ytterbium(3+); trihydrate Openeye Name: 5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide; ytterbium(3+); trihydrate CAS Name: 5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide; ytterbium(3+); trihydrate IUPAC Name: 5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide; ytterbium(3+); trihydrate Traditional Name: 5,10,15,20-tetrakis(4-methoxyphenyl)porphine-22,24-diide; ytterbium(3+); trihydrate Formula: C48H42N4O7Yb+ MolecularWeight: 959.90968

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=C(C=C7)OC)C8=CC=C(C=C8)OC)C=C4)C9=CC=C(C=C9)OC)[N-]3.O.O.O.[Yb+3]

Isomeric SMILES

COC1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=C(C=C7)OC)C8=CC=C(C=C8)OC)C=C4)C9=CC=C(C=C9)OC)[N-]3.O.O.O.[Yb+3]

InChI

InChI=1S/C48H36N4O4.3H2O.Yb/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;;;;/h5-28H,1-4H3;3*1H2;/q-2;;;;+3