(phenylmethyl) 9-(2-hexylphenyl)carbothioyl-5-(5-phenylpentyl)-1,2,3,4-tetrahydrocarbazole-3-carboxylate

Systemtic Name: (phenylmethyl) 9-(2-hexylphenyl)carbothioyl-5-(5-phenylpentyl)-1,2,3,4-tetrahydrocarbazole-3-carboxylate Openeye Name: benzyl 9-(2-hexylbenzenecarbothioyl)-5-(5-phenylpentyl)-1,2,3,4-tetrahydrocarbazole-3-carboxylate CAS Name: 9-[(2-hexylphenyl)-sulfanylidenemethyl]-5-(5-phenylpentyl)-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 9-(2-hexylbenzenecarbothioyl)-5-(5-phenylpentyl)-1,2,3,4-tetrahydrocarbazole-3-carboxylate Traditional Name: 9-(2-hexylthiobenzoyl)-5-(5-phenylpentyl)-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid benzyl ester Formula: C44H49NO2S MolecularWeight: 655.93036

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC=CC=C1C(=S)N2C3=C(CC(CC3)C(=O)OCC4=CC=CC=C4)C5=C(C=CC=C52)CCCCCC6=CC=CC=C6

Isomeric SMILES

CCCCCCC1=CC=CC=C1C(=S)N2C3=C(CC(CC3)C(=O)OCC4=CC=CC=C4)C5=C(C=CC=C52)CCCCCC6=CC=CC=C6

InChI

InChI=1S/C44H49NO2S/c1-2-3-4-13-23-35-24-15-16-27-38(35)43(48)45-40-30-29-37(44(46)47-32-34-21-11-6-12-22-34)31-39(40)42-36(26-17-28-41(42)45)25-14-7-10-20-33-18-8-5-9-19-33/h5-6,8-9,11-12,15-19,21-22,24,26-28,37H,2-4,7,10,13-14,20,23,25,29-32H2,1H3