1-dodecyl-3-methyl-2-phenyl-benzimidazol-3-ium; iron(6+); hexacyanide

Systemtic Name: 1-dodecyl-3-methyl-2-phenyl-benzimidazol-3-ium; iron(6+); hexacyanide Openeye Name: 1-dodecyl-3-methyl-2-phenyl-benzimidazol-3-ium; iron(6+); hexacyanide CAS Name: 1-dodecyl-3-methyl-2-phenylbenzimidazol-3-ium; iron(6+); hexacyanide IUPAC Name: 1-dodecyl-3-methyl-2-phenylbenzimidazol-3-ium; iron(6+); hexacyanide Traditional Name: iron(6+); 1-lauryl-3-methyl-2-phenyl-benzimidazol-3-ium; hexacyanide Formula: C84H111FeN12+3 MolecularWeight: 1344.70554

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCN1C2=CC=CC=C2[N+](=C1C3=CC=CC=C3)C.CCCCCCCCCCCCN1C2=CC=CC=C2[N+](=C1C3=CC=CC=C3)C.CCCCCCCCCCCCN1C2=CC=CC=C2[N+](=C1C3=CC=CC=C3)C.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+6]

Isomeric SMILES

CCCCCCCCCCCCN1C2=CC=CC=C2[N+](=C1C3=CC=CC=C3)C.CCCCCCCCCCCCN1C2=CC=CC=C2[N+](=C1C3=CC=CC=C3)C.CCCCCCCCCCCCN1C2=CC=CC=C2[N+](=C1C3=CC=CC=C3)C.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+6]

InChI

InChI=1S/3C26H37N2.6CN.Fe/c3*1-3-4-5-6-7-8-9-10-11-17-22-28-25-21-16-15-20-24(25)27(2)26(28)23-18-13-12-14-19-23;6*1-2;/h3*12-16,18-21H,3-11,17,22H2,1-2H3;;;;;;;/q3*+1;6*-1;+6