Geometry & MOs

Info

ID:

440021

PubChem CID:

135229897

Reduced:

NOH41C63 (1)

Stoich.:

ABC41D63 (1)

Weight, g/mol:

546.273022

ΔHf, kcal/mol:

229.73

Dipole, Da:

1.48

IP(EA), eV:

 -8.22(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-(dimethylamino)ethyl]-4-[[(Z)-1-[(E)-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-methylidene-1,4-diazepan-2-ylidene]amino]prop-1-enyl]amino]benzamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)N(C3=CC=CC(=C3)C4=CC=CC=C4)C5=CC=CC(=C5)C6=C7C8=CC=CC=C8C9(C7=CC=C6)C1=C(C2=CC=CC=C2C=C1)OC1=C9C=CC2=CC=CC=C21

DOS

IR

Vibrations