Geometry & MOs

Info

ID:

429899

PubChem CID:

135169953

Reduced:

ClF3O3N9H21C22 (1)

Stoich.:

AB3C3D9E21F22 (1)

Weight, g/mol:

530.15572

ΔHf, kcal/mol:

-125.3

Dipole, Da:

7.85

IP(EA), eV:

 -8.55(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1Z)-3-N-[(2Z,4E,6Z,8E,10Z)-10-chloro-4-(methoxymethyl)-1,2,5,6-tetrazacycloundeca-2,4,6,8,10-pentaen-8-yl]-2-[N-quinolin-5-yl-C-(trifluoromethyl)carbonimidoyl]buta-1,3-diene-1,3-diamine

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NC1=NC(=CC=C1)N2C(=C(C=N2)C(=O)NC3=CC(=C(N=C3)N4NCC=N4)Cl)C(F)(F)F

DOS

IR

Vibrations