Geometry & MOs

Info

ID:

186462

PubChem CID:

77436878

Reduced:

N2Si2O4C33H47 (1)

Stoich.:

A2B2C4D33E47 (1)

Weight, g/mol:

576.373409

ΔHf, kcal/mol:

-210.39

Dipole, Da:

2.2

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755454

Charge, e:

 0

Chem-info

IUPAC name:

4-(3a-ethyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl)-3-chlorobenzoic acid

Drug info:

PubChemData

Smile

CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OCC(CC#CC3C=[N+](C(=O)N(C3=O)C)C)CC(C)(C)[Si](C)(C)O

DOS

IR

Vibrations