Geometry & MOs

Info

ID:

427474

PubChem CID:

135159229

Reduced:

NO2C51H53 (1)

Stoich.:

AB2C51D53 (1)

Weight, g/mol:

696.371579

ΔHf, kcal/mol:

66.47

Dipole, Da:

4.12

IP(EA), eV:

 -8.09(-0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-cyclohexa-1,3-dien-1-yl-2-[9-[3-(1,2,3,6-tetrahydropyridin-2-yl)-4,4a,8a,9,9a,10a-hexahydro-3H-xanthen-9-yl]-9H-xanthen-1-yl]-4a,4b,8a,9a-tetrahydrocarbazole

Drug info:

PubChemData

Smile

CC1CCC(C2C1(C3=CC=CC=C3N2C4CCC=CC4)C)C5=CC6C(C=C5)OC7=CCCC=C7C68C9=C(C=CCC9)OC1=C(C=CC=C81)C1=CC=CCC1

DOS

IR

Vibrations