Geometry & MOs

Info

ID:

429574

PubChem CID:

135169623

Reduced:

ClO2F3N7H13C21 (1)

Stoich.:

AB2C3D7E13F21 (1)

Weight, g/mol:

642.241962

ΔHf, kcal/mol:

-50.15

Dipole, Da:

8.55

IP(EA), eV:

 -9.55(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

11-[6-cyclohexa-2,4-dien-1-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-7-phenyl-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),6,13,15,17,19-nonaene

Drug info:

PubChemData

Smile

C1C(=C(N(N1)C2=CN=CC3=CC=CC=C32)C(F)(F)F)C(=O)NC4=CC(=C(N=C4)C5=NN=CO5)Cl

DOS

IR

Vibrations