Geometry & MOs

Info

ID:

309928

PubChem CID:

126567886

Reduced:

O2N5H31C51 (1)

Stoich.:

A2B5C31D51 (1)

Weight, g/mol:

785.283098

ΔHf, kcal/mol:

218.45

Dipole, Da:

1.42

IP(EA), eV:

 -7.96(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[4-[14'-[4-(3-cyanophenyl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene]-5'-yl]phenyl]benzonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)N3C4=C(C5=CC=CC=C53)C6=C(C=C4)OC7=C(O6)C=CC8=C7C9=CC=CC=C9N8C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations