zinc 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)porphyrin-2,3-diolate

Systemtic Name: zinc 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)porphyrin-2,3-diolate Openeye Name: zinc 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)porphyrin-2,3-diolate CAS Name: zinc 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)porphyrin-2,3-diolate IUPAC Name: zinc 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)porphyrin-2,3-diolate Traditional Name: zinc 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)porphine-2,3-diolate Formula: C68H73BrN4O2Zn MolecularWeight: 1123.64582

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=N3)C(=C4C(=C(C(=N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)Br)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)[O-])[O-])C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)C(C)(C)C.[Zn+2]

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=N3)C(=C4C(=C(C(=N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)Br)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)[O-])[O-])C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)C(C)(C)C.[Zn+2]

InChI

InChI=1S/C68H75BrN4O2.Zn/c1-63(2,3)42-29-39(30-43(35-42)64(4,5)6)56-51-24-23-49(70-51)55(38-19-21-48(69)22-20-38)50-25-27-53(71-50)57(40-31-44(65(7,8)9)36-45(32-40)66(10,11)12)59-61(74)62(75)60(73-59)58(54-28-26-52(56)72-54)41-33-46(67(13,14)15)37-47(34-41)68(16,17)18;/h19-37,74-75H,1-18H3;/q;+2/p-2