Geometry & MOs

Info

ID:	439487
PubChem CID:	135229261
Reduced:	N7H31C50 (1)
Stoich.:	A7B31C50 (1)
Weight, g/mol:	260.131349
ΔH_f, kcal/mol:	303.0
Dipole, Da:	5.94
IP(EA), eV:	-8.72(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-6-[2-(3-methylphenyl)ethyl]benzene-1,3-dicarbonitrile

Drug info:

PubChemData

Smile

CC1CC2=C(C3=C(C=C2)C=CC(=N3)C4=CC(=CC(=C4)C5=NC6=C(C=CC7=C6N=CC=C7)C=C5)C#N)N=C1C8=CC=CC(=C8)C9=NC1=C(C=CC2=C1N=CC=C2)C=C9

DOS

IR

Vibrations