Geometry & MOs

Info

ID:

402326

PubChem CID:

135055531

Reduced:

CrN2O7C31H32 (1)

Stoich.:

AB2C7D31E32 (1)

Weight, g/mol:

456.186883

ΔHf, kcal/mol:

-174.62

Dipole, Da:

2.6

IP(EA), eV:

 -8.19(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[[(4S,5S)-5-ethenyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@H]([C@@H](C1)OC(=[Cr])C2=NN[C@H]([C@@H]2C3=CC=CO3)C=C)C(C)(C)C4=CC=CC=C4.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]

DOS

IR

Vibrations