Geometry & MOs

Info

ID:	226912
PubChem CID:	87558905
Reduced:	SiZrCl2H46C50 (1)
Stoich.:	ABC2D46E50 (1)
Weight, g/mol:	540.310041
ΔH_f, kcal/mol:	53.28
Dipole, Da:	13.08
IP(EA), eV:	-6.69(-3.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC(C)C1=CC=C(C=C1)C2=CC=CC3=C2C(=C([CH-]3)C4=CC=CC=C4)[Si](C)(C)C5=C([CH-]C6=C5C(=CC=C6)C7=CC=C(C=C7)C(C)C)C8=CC=CC=C8.[Cl-].[Cl-].[Zr+4]

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC(C)C1=CC=C(C=C1)C2=CC=CC3=C2C(=C([CH-]3)C4=CC=CC=C4)[Si](C)(C)C5=C([CH-]C6=C5C(=CC=C6)C7=CC=C(C=C7)C(C)C)C8=CC=CC=C8.[Cl-].[Cl-].[Zr+4]

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):