Geometry & MOs

Info

ID:

311668

PubChem CID:

126596853

Reduced:

ON2H20C30 (1)

Stoich.:

AB2C20D30 (1)

Weight, g/mol:

629.210327

ΔHf, kcal/mol:

102.64

Dipole, Da:

2.98

IP(EA), eV:

 -8.12(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(4a,9a-dihydrocarbazol-9-yl)-3-[18-(2-cyanophenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),7,12,15(20),16,18-octaen-6-yl]benzonitrile

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=CC=CC=C3N2C4=CC=CC(=C4C5=CC6=C(C=C5)C7=CC=CC=C7O6)N

DOS

IR

Vibrations