Geometry & MOs

Info

ID:

314391

PubChem CID:

126621742

Reduced:

ON3H31C49 (1)

Stoich.:

AB3C31D49 (1)

Weight, g/mol:

687.231063

ΔHf, kcal/mol:

190.4

Dipole, Da:

4.27

IP(EA), eV:

 -8.17(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-[4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidin-2-yl]-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2C3=C1C=C(C=C3)C4=NC(=NC5=C4C6=CC=CC=C6C=C5)N7C8=CC=CC=C8C9=C7C=C1C(=C9)C=CC2=C1C1=CC=CC=C1O2)C

DOS

IR

Vibrations