Geometry & MOs

Info

ID:

440024

PubChem CID:

135229909

Reduced:

NOH45C66 (1)

Stoich.:

ABC45D66 (1)

Weight, g/mol:

535.24689

ΔHf, kcal/mol:

223.76

Dipole, Da:

1.55

IP(EA), eV:

 -8.07(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3,6-difluoro-2-[[(2E)-3-methylidene-2-[(E)-3-[1-[[(E)-2-methyl-3-(1-phenylethenylsulfanyl)prop-2-enyl]amino]ethenyl]pent-3-en-2-ylidene]piperazin-1-yl]methyl]phenol

Drug info:

PubChemData

Smile

CC1(C2=C(C3=CC=CC=C31)C(=CC=C2)N(C4=CC=C(C=C4)C5=C6C7=CC=CC=C7C8(C6=CC=C5)C9=C(C1=CC=CC=C1C=C9)OC1=C8C=CC2=CC=CC=C21)C1=CC=CC=C1C1=CC=CC=C1)C

DOS

IR

Vibrations