Geometry & MOs

Info

ID:

308606

PubChem CID:

126497139

Reduced:

N3H15C16 (2)

Stoich.:

A3B15C16 (2)

Weight, g/mol:

616.29506

ΔHf, kcal/mol:

184.4

Dipole, Da:

2.02

IP(EA), eV:

 -7.92(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

8-[7-(2-ethenylphenyl)-9-methyl-2-(2-methylphenyl)-8H-purin-8-yl]-6,9-dimethyl-20-oxa-3,6-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),4,11,14,16,18-heptaene

Drug info:

PubChemData

Smile

CC1C(C2N(C=CN2C3=CC=CC=C13)C)C4N(C5=NC=CN=C5N4C6=CC=CC=C6C=C)C7=CC=CC=C7

DOS

IR

Vibrations