Geometry & MOs

Info

ID:

299317

PubChem CID:

117682610

Reduced:

N3H31C52 (1)

Stoich.:

A3B31C52 (1)

Weight, g/mol:

697.251798

ΔHf, kcal/mol:

269.24

Dipole, Da:

0.7

IP(EA), eV:

 -8.27(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[3-(7,10-diphenylphenanthro[9,10-b]pyrazin-3-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC3=C(C=C2)C4=C(C=C(C=C4)C5=CC=CC=C5)C6=NC(=CN=C36)C7=CC=CC(=C7)C8=CC9=C(C=C8)N1C2=CC=CC=C2C2=C1C9=CC=C2

DOS

IR

Vibrations