Geometry & MOs

Info

ID:

122296

PubChem CID:

50801555

Reduced:

O2N6C29H32 (1)

Stoich.:

A2B6C29D32 (1)

Weight, g/mol:

492.224929

ΔHf, kcal/mol:

47.41

Dipole, Da:

3.27

IP(EA), eV:

 -8.69(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

11-[(4-methylphenyl)methyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CC2=NN3C(=C4CCCCC4=NC3=N2)N5CCN(CC5)CC6=CC7=C(C=C6)OCO7

DOS

IR

Vibrations