Geometry & MOs

Info

ID:

439023

PubChem CID:

135228786

Reduced:

O14C31H44 (1)

Stoich.:

A14B31C44 (1)

Weight, g/mol:

458.284575

ΔHf, kcal/mol:

-595.33

Dipole, Da:

1.86

IP(EA), eV:

 -8.54(-0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[9-[(Z)-1-amino-3-(2-fluoro-2-methylpropyl)iminoprop-1-en-2-yl]-6-tert-butyl-10-methyl-2-methylidene-6,7-dihydrobenzo[a]quinolizin-3-yl]prop-2-enenitrile

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C[C@H](CO[C@H]2C(C[C@@H]([C@H](O2)CO)O)O)C(CC3=CC(=C(C=C3)O)OC)CO[C@H]4C([C@H](C(CO4)O)O)O)O

DOS

IR

Vibrations