Geometry & MOs

Info

ID:

429367

PubChem CID:

135169390

Reduced:

ON5H31C50 (1)

Stoich.:

AB5C31D50 (1)

Weight, g/mol:

334.110613

ΔHf, kcal/mol:

246.1

Dipole, Da:

3.36

IP(EA), eV:

 -8.27(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-phenyl-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.014,19]icosa-1(20),2(10),3,5(9),6,12,14,16,18-nonaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)C4=CC(=CC=C4)N5C6=C(C7=C5C8=C(C=C7)N=C(O8)C9=CC=CC=C9)C1=CC=CC=C1C=C6)C1=CC=CC=C1

DOS

IR

Vibrations