Geometry & MOs

Info

ID:

391288

PubChem CID:

135004153

Reduced:

CrO6C34H40 (1)

Stoich.:

AB6C34D40 (1)

Weight, g/mol:

456.248421

ΔHf, kcal/mol:

30.01

Dipole, Da:

2.88

IP(EA), eV:

 -6.32(0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S)-1-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-3-phenylheptylidene]chromium

Drug info:

PubChemData

Smile

CCCC[C@@H](CC(=[Cr])O[C@@H]1C[C@@H](CC[C@H]1C(C)(C)C2=CC=CC=C2)C)C3=CC=CC=C3.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]

DOS

IR

Vibrations