Geometry & MOs

Info

ID:	388586
PubChem CID:	134989555
Reduced:	MgN8C96H96 (1)
Stoich.:	AB8C96D96 (1)
Weight, g/mol:	226.092625
ΔH_f, kcal/mol:	685.95
Dipole, Da:	15.5
IP(EA), eV:	-7.71(-2.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(Z)-1-cyano-2-trimethylsilylethenyl]benzonitrile

Drug info:

Smile

CC(C)(C)C1=CC2=C(C=C1)C3=C(C4=C2C=C(C=C4)C(C)(C)C)C5=NC6=NC(=NC7=C8C9=C(C=C(C=C9)C(C)(C)C)C1=C(C8=C([N-]7)N=C2C4=C(C7=C(C=C(C=C7)C(C)(C)C)C7=C4C=CC(=C7)C(C)(C)C)C(=N2)N=C3[N-]5)C=CC(=C1)C(C)(C)C)C1=C6C2=C(C=C(C=C2)C(C)(C)C)C2=C1C=CC(=C2)C(C)(C)C.[Mg+2]

DOS

IR

Vibrations