Geometry & MOs

Info

ID:

11949

PubChem CID:

124188

Reduced:

OC40H54 (2)

Stoich.:

AB40C54 (2)

Weight, g/mol:

1100.834933

ΔHf, kcal/mol:

9.1

Dipole, Da:

6.78

IP(EA), eV:

 -8.0(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene;2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one

Drug info:

PubChemData

Smile

CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C.CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C

DOS

IR

Vibrations