Geometry & MOs

Info

ID:

226552

PubChem CID:

87521664

Reduced:

SiZrCl2H44C45 (1)

Stoich.:

ABC2D44E45 (1)

Weight, g/mol:

486.152575

ΔHf, kcal/mol:

33.17

Dipole, Da:

4.66

IP(EA), eV:

 -7.5(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2Z,5Z)-2-(5-fluoro-6-oxocyclohexa-2,4-dien-1-ylidene)-6-methyl-5-[(5E)-5-(2-methyl-1H-pyrazol-3-ylidene)thiophen-2-ylidene]-3-(2-phenylethyl)pyrimidin-4-one

Drug info:

PubChemData

Smile

C[CH2-].C[CH2-].CCC1=CC2=C([CH-]1)C=CC=C2C3=CC=CC4=CC=CC=C43.CC1=CC2=C([CH-]1)C=CC=C2C3=CC=CC4=CC=CC=C43.[Si]=[Zr].Cl.Cl

DOS

IR

Vibrations