N,N-bis(benzimidazol-1-id-2-ylmethyl)-1-(1H-benzimidazol-2-yl)methanamine; iron(3+); hydrate

Systemtic Name: N,N-bis(benzimidazol-1-id-2-ylmethyl)-1-(1H-benzimidazol-2-yl)methanamine; iron(3+); hydrate Openeye Name: diferric N,N-bis(benzimidazol-1-id-2-ylmethyl)-1-(1H-benzimidazol-2-yl)methanamine hydrate CAS Name: N,N-bis(2-benzimidazol-1-idylmethyl)-1-(1H-benzimidazol-2-yl)methanamine; iron(3+); hydrate IUPAC Name: N,N-bis(benzimidazol-1-id-2-ylmethyl)-1-(1H-benzimidazol-2-yl)methanamine; iron(3+); hydrate Traditional Name: diferric bis(benzimidazol-1-id-2-ylmethyl)-(1H-benzimidazol-2-ylmethyl)amine hydrate Formula: C48H40Fe2N14O+2 MolecularWeight: 940.6144

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)NC(=N2)CN(CC3=NC4=CC=CC=C4[N-]3)CC5=NC6=CC=CC=C6[N-]5.C1=CC=C2C(=C1)NC(=N2)CN(CC3=NC4=CC=CC=C4[N-]3)CC5=NC6=CC=CC=C6[N-]5.O.[Fe+3].[Fe+3]

Isomeric SMILES

C1=CC=C2C(=C1)NC(=N2)CN(CC3=NC4=CC=CC=C4[N-]3)CC5=NC6=CC=CC=C6[N-]5.C1=CC=C2C(=C1)NC(=N2)CN(CC3=NC4=CC=CC=C4[N-]3)CC5=NC6=CC=CC=C6[N-]5.O.[Fe+3].[Fe+3]

InChI

InChI=1S/2C24H19N7.2Fe.H2O/c2*1-2-8-17-16(7-1)25-22(26-17)13-31(14-23-27-18-9-3-4-10-19(18)28-23)15-24-29-20-11-5-6-12-21(20)30-24;;;/h2*1-12H,13-15H2,(H-2,25,26,27,28,29,30);;;1H2/q2*-2;2*+3;