ethanedioate; iron(2+); tris[bis(cyclohexylmethyl)phosphanylmethyl]-phenyl-boranuide

Systemtic Name: ethanedioate; iron(2+); tris[bis(cyclohexylmethyl)phosphanylmethyl]-phenyl-boranuide Openeye Name: diferrous; oxalate; tris[bis(cyclohexylmethyl)phosphanylmethyl]-phenyl-boranuide CAS Name: iron(2+); oxalate; tris[bis(cyclohexylmethyl)phosphinomethyl]-phenylboranuide IUPAC Name: iron(2+); oxalate; tris[bis(cyclohexylmethyl)phosphanylmethyl]-phenylboranuide Traditional Name: diferrous; oxalate; tris[bis(cyclohexylmethyl)phosphinomethyl]-phenyl-boranuide Formula: C104H178B2Fe2O4P6 MolecularWeight: 1811.678286

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

[B-](CP(CC1CCCCC1)CC2CCCCC2)(CP(CC3CCCCC3)CC4CCCCC4)(CP(CC5CCCCC5)CC6CCCCC6)C7=CC=CC=C7.[B-](CP(CC1CCCCC1)CC2CCCCC2)(CP(CC3CCCCC3)CC4CCCCC4)(CP(CC5CCCCC5)CC6CCCCC6)C7=CC=CC=C7.C(=O)(C(=O)[O-])[O-].[Fe+2].[Fe+2]

Isomeric SMILES

[B-](CP(CC1CCCCC1)CC2CCCCC2)(CP(CC3CCCCC3)CC4CCCCC4)(CP(CC5CCCCC5)CC6CCCCC6)C7=CC=CC=C7.[B-](CP(CC1CCCCC1)CC2CCCCC2)(CP(CC3CCCCC3)CC4CCCCC4)(CP(CC5CCCCC5)CC6CCCCC6)C7=CC=CC=C7.C(=O)(C(=O)[O-])[O-].[Fe+2].[Fe+2]

InChI

InChI=1S/2C51H89BP3.C2H2O4.2Fe/c2*1-8-22-45(23-9-1)36-53(37-46-24-10-2-11-25-46)42-52(51-34-20-7-21-35-51,43-54(38-47-26-12-3-13-27-47)39-48-28-14-4-15-29-48)44-55(40-49-30-16-5-17-31-49)41-50-32-18-6-19-33-50;3-1(4)2(5)6;;/h2*7,20-21,34-35,45-50H,1-6,8-19,22-33,36-44H2;(H,3,4)(H,5,6);;/q2*-1;;2*+2/p-2