S-[[4-[10,20-bis(3-iodanylphenyl)-15-(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate

Systemtic Name: S-[[4-[10,20-bis(3-iodanylphenyl)-15-(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate Openeye Name: S-[[4-[10,20-bis(3-iodophenyl)-15-(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate CAS Name: ethanethioic acid S-[[4-[10,20-bis(3-iodophenyl)-15-(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]methyl] ester IUPAC Name: S-[[4-[10,20-bis(3-iodophenyl)-15-(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate Traditional Name: ethanethioic acid S-[4-[10,20-bis(3-iodophenyl)-15-mesityl-21,22-dihydroporphin-5-yl]benzyl] ester Formula: C50H38I2N4OS MolecularWeight: 996.73686

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=N3)C(=C4C=CC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC(=CC=C7)I)C8=CC=C(C=C8)CSC(=O)C)N4)C9=CC(=CC=C9)I)C

Isomeric SMILES

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=N3)C(=C4C=CC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC(=CC=C7)I)C8=CC=C(C=C8)CSC(=O)C)N4)C9=CC(=CC=C9)I)C

InChI

InChI=1S/C50H38I2N4OS/c1-28-23-29(2)46(30(3)24-28)50-44-21-19-42(55-44)48(34-7-5-9-36(51)25-34)40-17-15-38(53-40)47(33-13-11-32(12-14-33)27-58-31(4)57)39-16-18-41(54-39)49(43-20-22-45(50)56-43)35-8-6-10-37(52)26-35/h5-26,53-54H,27H2,1-4H3