isocyanomethylbenzene; [[(phenylmethyl)amino]-(phenylmethyl)azanidylcarbonyloxy-methylidene]iron(1+); bromide

Systemtic Name: isocyanomethylbenzene; [[(phenylmethyl)amino]-(phenylmethyl)azanidylcarbonyloxy-methylidene]iron(1+); bromide Openeye Name: [(benzylamino)-benzylazanidylcarbonyloxy-methylene]iron(1+); isocyanomethylbenzene; bromide CAS Name: isocyanomethylbenzene; [[oxo-(phenylmethyl)azanidylmethoxy]-[(phenylmethyl)amino]methylidene]iron(1+); bromide IUPAC Name: [(benzylamino)-benzylazanidylcarbonyloxymethylidene]iron(1+); isocyanomethylbenzene; bromide Traditional Name: [(benzylamino)-benzylazanidylcarbonyloxy-methylene]iron(1+); isocyanomethylbenzene; bromide Formula: C48H43BrFeN6O2- MolecularWeight: 871.64302

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Descriptors Computed from Structure

Canonical SMILES:

[C-]#[N+]CC1=CC=CC=C1.[C-]#[N+]CC1=CC=CC=C1.[C-]#[N+]CC1=CC=CC=C1.[C-]#[N+]CC1=CC=CC=C1.C1=CC=C(C=C1)CNC(=[Fe+])OC(=O)[N-]CC2=CC=CC=C2.[Br-]

Isomeric SMILES

[C-]#[N+]CC1=CC=CC=C1.[C-]#[N+]CC1=CC=CC=C1.[C-]#[N+]CC1=CC=CC=C1.[C-]#[N+]CC1=CC=CC=C1.C1=CC=C(C=C1)CNC(=[Fe+])OC(=O)[N-]CC2=CC=CC=C2.[Br-]

InChI

InChI=1S/C16H16N2O2.4C8H7N.BrH.Fe/c19-16(18-12-15-9-5-2-6-10-15)20-13-17-11-14-7-3-1-4-8-14;4*1-9-7-8-5-3-2-4-6-8;;/h1-10,17H,11-12H2,(H,18,19);4*2-6H,7H2;1H;/q;;;;;;+1/p-2