S-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl] N-ethylcarbamothioate

Systemtic Name: S-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl] N-ethylcarbamothioate Openeye Name: S-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl] N-ethylcarbamothioate CAS Name: N-ethylcarbamothioic acid S-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl] ester IUPAC Name: S-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl] N-ethylcarbamothioate Traditional Name: N-ethylthiocarbamic acid S-[4-(10,15,20-triamyl-21,22-dihydroporphin-5-yl)phenyl] ester Formula: C44H53N5OS MolecularWeight: 699.98952

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=C2C=CC(=C(C3=CC=C(N3)C(=C4C=CC(=N4)C(=C5C=CC1=N5)CCCCC)CCCCC)C6=CC=C(C=C6)SC(=O)NCC)N2

Isomeric SMILES

CCCCCC1=C2C=CC(=C(C3=CC=C(N3)C(=C4C=CC(=N4)C(=C5C=CC1=N5)CCCCC)CCCCC)C6=CC=C(C=C6)SC(=O)NCC)N2

InChI

InChI=1S/C44H53N5OS/c1-5-9-12-15-32-35-22-24-37(46-35)33(16-13-10-6-2)39-26-28-41(48-39)43(30-18-20-31(21-19-30)51-44(50)45-8-4)42-29-27-40(49-42)34(17-14-11-7-3)38-25-23-36(32)47-38/h18-29,48-49H,5-17H2,1-4H3,(H,45,50)