zinc 5-bromanyl-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-21,22-diide

Systemtic Name: zinc 5-bromanyl-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-21,22-diide Openeye Name: zinc 5-bromo-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-21,22-diide CAS Name: zinc 5-bromo-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-21,22-diide IUPAC Name: zinc 5-bromo-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-21,22-diide Traditional Name: zinc 5-bromo-10,15,20-tris(3,5-ditert-butylphenyl)porphine-21,22-diide Formula: C62H71BrN4Zn MolecularWeight: 1017.56694

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)Br)[N-]3)C(C)(C)C.[Zn+2]

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)Br)[N-]3)C(C)(C)C.[Zn+2]

InChI

InChI=1S/C62H71BrN4.Zn/c1-57(2,3)39-27-36(28-40(33-39)58(4,5)6)53-45-19-21-47(64-45)54(37-29-41(59(7,8)9)34-42(30-37)60(10,11)12)49-23-25-51(66-49)56(63)52-26-24-50(67-52)55(48-22-20-46(53)65-48)38-31-43(61(13,14)15)35-44(32-38)62(16,17)18;/h19-35H,1-18H3;/q-2;+2