Geometry & MOs

Info

ID:

440097

PubChem CID:

135229997

Reduced:

ClOF2N6C24H27 (1)

Stoich.:

ABC2D6E24F27 (1)

Weight, g/mol:

521.265397

ΔHf, kcal/mol:

-34.54

Dipole, Da:

6.25

IP(EA), eV:

 -8.3(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(2E)-3-propan-2-ylidene-2-[(Z)-3-(4-pyridin-3-ylcyclopenta-1,4-dien-1-yl)pent-3-en-2-ylidene]-1,4-diazepan-1-yl]methyl]-4-(trifluoromethyl)phenol

Drug info:

PubChemData

Smile

CC(/C=C\C(=C/C=C)\C1=CN=C2C(=N1)N(CCN2)CC3=C(C=CC(=C3Cl)F)F)C(=O)NCCN

DOS

IR

Vibrations