Geometry & MOs

Info

ID:

403582

PubChem CID:

135060909

Reduced:

NO6H31C32 (1)

Stoich.:

AB6C31D32 (1)

Weight, g/mol:

581.277738

ΔHf, kcal/mol:

-92.05

Dipole, Da:

5.19

IP(EA), eV:

 -9.12(-1.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[5-[(2S,4S,5S)-2,5-ditert-butyl-4-phenyl-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] 4-nitrobenzoate

Drug info:

PubChemData

Smile

CC[C@H]1[C@](O[C@H](O1)CC)(C2=CC(=C(CC2)C3=CC=CC=C3)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5

DOS

IR

Vibrations