Geometry & MOs

Info

ID:

441839

PubChem CID:

135245695

Reduced:

N3H51C62 (1)

Stoich.:

A3B51C62 (1)

Weight, g/mol:

634.213793

ΔHf, kcal/mol:

319.68

Dipole, Da:

1.79

IP(EA), eV:

 -8.21(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[5-[2-[6-[2-(2,4-difluorocyclohexa-1,3-dien-1-yl)-1,1-difluoro-2-hydroxy-3-[methyl-[(Z)-(methylideneamino)diazenyl]amino]propyl]pyridin-3-yl]ethynyl]cyclohepta-1,6-dien-1-yl]sulfanylmethyl]benzonitrile

Drug info:

PubChemData

Smile

C/C=C\C=C/C(C)C1=CC=CC(=C1)C/C=C(/C2=CC(=CC(=C2)N3C4=C(C5=C(C=CCC=C5)C=C4)C6=CC=CC=C63)N7C8=C(C9=CC=CC=C9C=C8)C1=CC=CC=C17)\NCC1=CC=CC=C1

DOS

IR

Vibrations