Geometry & MOs

Info

ID:

412449

PubChem CID:

135085344

Reduced:

ON3F6C32H32 (1)

Stoich.:

AB3C6D32E32 (1)

Weight, g/mol:

377.132255

ΔHf, kcal/mol:

-253.15

Dipole, Da:

8.65

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.968515

Charge, e:

 0

Chem-info

IUPAC name:

(9R)-4-phenyl-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;tetrafluoroborate

Drug info:

PubChemData

Smile

CC(C)C1=CC=CC=C1C([C@@H]2CCC3=NN(C=[N+]23)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)(C5=CC=CC=C5C(C)C)O

DOS

IR

Vibrations