21,22-dihydroporphyrin; 4-methylbenzenesulfonic acid

Systemtic Name: 21,22-dihydroporphyrin; 4-methylbenzenesulfonic acid Openeye Name: 21,22-dihydroporphyrin; 4-methylbenzenesulfonic acid CAS Name: 21,22-dihydroporphyrin; 4-methylbenzenesulfonic acid IUPAC Name: 21,22-dihydroporphyrin; 4-methylbenzenesulfonic acid Traditional Name: 21,22-dihydroporphine; tosylic acid Formula: C48H46N4O12S4 MolecularWeight: 999.15844

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC2=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC2=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2

InChI

InChI=1S/C20H14N4.4C7H8O3S/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;4*1-6-2-4-7(5-3-6)11(8,9)10/h1-12,21-22H;4*2-5H,1H3,(H,8,9,10)