9-[(4-fluorophenyl)methyl]-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane

Systemtic Name: 9-[(4-fluorophenyl)methyl]-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane Openeye Name: 9-[(4-fluorophenyl)methyl]-3-methylene-1,5-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane CAS Name: 9-[(4-fluorophenyl)methyl]-3-methylene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane IUPAC Name: 9-[(4-fluorophenyl)methyl]-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane Traditional Name: 9-(4-fluorobenzyl)-3-methylene-1,5-ditosyl-1,5,9-triazacyclododecane Formula: C31H38FN3O4S2 MolecularWeight: 599.779523

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=C(C=C4)F

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=C(C=C4)F

InChI

InChI=1S/C31H38FN3O4S2/c1-25-6-14-30(15-7-25)40(36,37)34-20-4-18-33(24-28-10-12-29(32)13-11-28)19-5-21-35(23-27(3)22-34)41(38,39)31-16-8-26(2)9-17-31/h6-17H,3-5,18-24H2,1-2H3