Geometry & MOs

Info

ID:

448115

PubChem CID:

135288581

Reduced:

ClH33C60 (1)

Stoich.:

AB33C60 (1)

Weight, g/mol:

444.187401

ΔHf, kcal/mol:

425.42

Dipole, Da:

1.48

IP(EA), eV:

 -8.02(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-(5-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C#CC2=C3C=CC=C(C3=C(C4=CC=CC=C42)C#CC5=CC=CC=C5)C6=C(C7=C(C8=CC=CC=C8C(=C7C=C6)C#CC9=CC=CC=C9)C#CC1=CC=CC=C1)Cl

DOS

IR

Vibrations