Geometry & MOs

Info

ID:

298766

PubChem CID:

117656201

Reduced:

OCl2F4N8C29H38 (1)

Stoich.:

AB2C4D8E29F38 (1)

Weight, g/mol:

544.414112

ΔHf, kcal/mol:

-182.13

Dipole, Da:

4.93

IP(EA), eV:

 -7.64(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-methyl-5-[(1R,2S,5S,15R)-1,2,8,8,15,18,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-trien-5-yl]-1,2-dihydropyrazol-3-one

Drug info:

PubChemData

Smile

CCC(CC)(C1CCCN(C1)C2=C(C=C3C(=C2)N(C(N3)N(C)C4=C(C=CC(=C4)CNC(=O)C(C(F)(F)F)N=NN)Cl)C)Cl)F

DOS

IR

Vibrations