zinc 2-[2-nitro-5-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]ethanenitrile

Systemtic Name: zinc 2-[2-nitro-5-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]ethanenitrile Openeye Name: zinc 2-[2-nitro-5-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]acetonitrile CAS Name: zinc 2-[2-nitro-5-(10,15,20-triphenyl-5-porphyrin-22,24-diidyl)phenyl]acetonitrile IUPAC Name: zinc 2-[2-nitro-5-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]acetonitrile Traditional Name: zinc 2-[2-nitro-5-(10,15,20-triphenylporphine-22,24-diid-5-yl)phenyl]acetonitrile Formula: C46H28N6O2Zn MolecularWeight: 762.16252

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC(=C(C=C8)[N+](=O)[O-])CC#N)C=C4)C9=CC=CC=C9)[N-]3.[Zn+2]

Isomeric SMILES

C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC(=C(C=C8)[N+](=O)[O-])CC#N)C=C4)C9=CC=CC=C9)[N-]3.[Zn+2]

InChI

InChI=1S/C46H28N6O2.Zn/c47-27-26-32-28-33(16-25-42(32)52(53)54)46-40-23-21-38(50-40)44(30-12-6-2-7-13-30)36-19-17-34(48-36)43(29-10-4-1-5-11-29)35-18-20-37(49-35)45(31-14-8-3-9-15-31)39-22-24-41(46)51-39;/h1-25,28H,26H2;/q-2;+2