Geometry & MOs

Info

ID:

163593

PubChem CID:

58073919

Reduced:

OH4C5 (2)

Stoich.:

AB4C5 (2)

Weight, g/mol:

663.96437

ΔHf, kcal/mol:

-42.04

Dipole, Da:

5.74

IP(EA), eV:

-9.64(-1.21)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

18,18-dimethyl-8-(3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaen-8-ylidene)-3,7,9,13-tetrathiapentacyclo[13.2.2.02,14.04,12.06,10]nonadeca-2(14),4,6(10),11,16-pentaene

Drug info:

PubChemData

Smile

CC1=CC2=C(CC(=O)C2=O)C=C1

DOS

IR

Vibrations