iron(3+); phenylmethanethiolate; 2,3,9,10-tetramethyl-1,4,8,11-tetrazacyclotetradeca-1,3,8,10-tetraene

Systemtic Name: iron(3+); phenylmethanethiolate; 2,3,9,10-tetramethyl-1,4,8,11-tetrazacyclotetradeca-1,3,8,10-tetraene Openeye Name: ferric; phenylmethanethiolate; 2,3,9,10-tetramethyl-1,4,8,11-tetrazacyclotetradeca-1,3,8,10-tetraene CAS Name: iron(3+); phenylmethanethiolate; 2,3,9,10-tetramethyl-1,4,8,11-tetrazacyclotetradeca-1,3,8,10-tetraene IUPAC Name: iron(3+); phenylmethanethiolate; 2,3,9,10-tetramethyl-1,4,8,11-tetrazacyclotetradeca-1,3,8,10-tetraene Traditional Name: ferric; phenylmethanethiolate; 2,3,9,10-tetramethyl-1,4,8,11-tetrazacyclotetradeca-1,3,8,10-tetraene Formula: C28H38FeN4S2+ MolecularWeight: 550.60312

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NCCCN=C(C(=NCCCN=C1C)C)C.C1=CC=C(C=C1)C[S-].C1=CC=C(C=C1)C[S-].[Fe+3]

Isomeric SMILES

CC1=NCCCN=C(C(=NCCCN=C1C)C)C.C1=CC=C(C=C1)C[S-].C1=CC=C(C=C1)C[S-].[Fe+3]

InChI

InChI=1S/C14H24N4.2C7H8S.Fe/c1-11-12(2)16-8-6-10-18-14(4)13(3)17-9-5-7-15-11;2*8-6-7-4-2-1-3-5-7;/h5-10H2,1-4H3;2*1-5,8H,6H2;/q;;;+3/p-2