iron(3+); 2-isocyano-1,3-dimethyl-benzene; tris[di(propan-2-yl)phosphaniumylmethyl]-phenyl-boranuide

Systemtic Name: iron(3+); 2-isocyano-1,3-dimethyl-benzene; tris[di(propan-2-yl)phosphaniumylmethyl]-phenyl-boranuide Openeye Name: ferric; 2-isocyano-1,3-dimethyl-benzene; tris(diisopropylphosphaniumylmethyl)-phenyl-boranuide CAS Name: iron(3+); 2-isocyano-1,3-dimethylbenzene; tris[di(propan-2-yl)phosphiniumylmethyl]-phenylboranuide IUPAC Name: iron(3+); 2-isocyano-1,3-dimethylbenzene; tris[di(propan-2-yl)phosphaniumylmethyl]-phenylboranuide Traditional Name: ferric; 2-isocyano-1,3-dimethyl-benzene; tris(diisopropylphosphiniumylmethyl)-phenyl-boranuide Formula: C45H74BFeN2P3+5 MolecularWeight: 802.659743

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Descriptors Computed from Structure

Canonical SMILES:

[B-](C[PH+](C(C)C)C(C)C)(C[PH+](C(C)C)C(C)C)(C[PH+](C(C)C)C(C)C)C1=CC=CC=C1.CC1=C(C(=CC=C1)C)[N+]#[C-].CC1=C(C(=CC=C1)C)[N+]#[C-].[Fe+3]

Isomeric SMILES

[B-](C[PH+](C(C)C)C(C)C)(C[PH+](C(C)C)C(C)C)(C[PH+](C(C)C)C(C)C)C1=CC=CC=C1.CC1=C(C(=CC=C1)C)[N+]#[C-].CC1=C(C(=CC=C1)C)[N+]#[C-].[Fe+3]

InChI

InChI=1S/C27H53BP3.2C9H9N.Fe/c1-21(2)29(22(3)4)18-28(27-16-14-13-15-17-27,19-30(23(5)6)24(7)8)20-31(25(9)10)26(11)12;2*1-7-5-4-6-8(2)9(7)10-3;/h13-17,21-26H,18-20H2,1-12H3;2*4-6H,1-2H3;/q-1;;;+3/p+3