Geometry & MOs

Info

ID:

425305

PubChem CID:

135125887

Reduced:

O2F3N7H26C32 (1)

Stoich.:

A2B3C7D26E32 (1)

Weight, g/mol:

545.240245

ΔHf, kcal/mol:

-36.75

Dipole, Da:

6.65

IP(EA), eV:

 -8.7(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NC2=NC=CC(=C2)C(F)(F)F)C#CC3=CC4=C(C=C3)N(C=N4)C5=CN(N=C5)C6CCN(CC6)C=O

DOS

IR

Vibrations