zinc (E)-[15-[4-(ethanoylsulfanylmethyl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22-id-5-ylidene]methanolate

Systemtic Name: zinc (E)-[15-[4-(ethanoylsulfanylmethyl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22-id-5-ylidene]methanolate Openeye Name: zinc (E)-[15-[4-(acetylsulfanylmethyl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22-id-5-ylidene]methanolate CAS Name: zinc (E)-[15-[4-[(acetylthio)methyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-5-porphyrin-22-idylidene]methanolate IUPAC Name: zinc (E)-[15-[4-(acetylsulfanylmethyl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22-id-5-ylidene]methanolate Traditional Name: zinc (E)-[15-[4-[(acetylthio)methyl]phenyl]-10,20-dimesityl-porphin-22-id-5-ylidene]methanolate Formula: C48H40N4O2SZn MolecularWeight: 802.3308

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=N3)C(=C[O-])C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)CSC(=O)C)C8=C(C=C(C=C8C)C)C)C.[Zn+2]

Isomeric SMILES

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=N3)/C(=C/[O-])/C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)CSC(=O)C)C8=C(C=C(C=C8C)C)C)C.[Zn+2]

InChI

InChI=1S/C48H41N4O2S.Zn/c1-26-20-28(3)44(29(4)21-26)47-40-14-12-36(49-40)35(24-53)37-13-15-41(50-37)48(45-30(5)22-27(2)23-31(45)6)43-19-17-39(52-43)46(38-16-18-42(47)51-38)34-10-8-33(9-11-34)25-55-32(7)54;/h8-24H,25H2,1-7H3,(H-,49,50,51,52,53);/q-1;+2/p-1