Geometry & MOs

Info

ID:

438562

PubChem CID:

135228305

Reduced:

FO2N7H22C24 (1)

Stoich.:

AB2C7D22E24 (1)

Weight, g/mol:

462.141594

ΔHf, kcal/mol:

58.95

Dipole, Da:

9.07

IP(EA), eV:

 -9.05(-1.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

15-ethynyl-9-[[2-(trifluoromethyl)phenyl]methoxymethyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,11,14,16-hexaene-5-carbonitrile

Drug info:

PubChemData

Smile

CCC1N=C(NO1)C2=C3CC4=C(N=NN4C5=C(N3C=N2)C=CC(=C5)OC)CC6=CC=C(C=C6)F

DOS

IR

Vibrations