Geometry & MOs

Info

ID:

427438

PubChem CID:

135158936

Reduced:

FO2N4H21C22 (1)

Stoich.:

AB2C4D21E22 (1)

Weight, g/mol:

780.355021

ΔHf, kcal/mol:

-33.04

Dipole, Da:

4.0

IP(EA), eV:

 -8.73(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(E)-[[18-(2-ethylhexyl)-9-(2,4,6-trimethylbenzoyl)-18-azatetracyclo[9.7.0.02,8.012,17]octadeca-1,4,6,8,10,12(17),13,15-octaen-14-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

Drug info:

PubChemData

Smile

C[C@H]1CNCCN1CC2=NC3=C(O2)C=C(C=C3)C4=CC(=O)N5C=C(C=CC5=C4)F

DOS

IR

Vibrations