Geometry & MOs

Info

ID:

179300

PubChem CID:

76463487

Reduced:

NO2C53H72 (1)

Stoich.:

AB2C53D72 (1)

Weight, g/mol:

681.18655

ΔHf, kcal/mol:

-47.68

Dipole, Da:

1.3

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.752431

Charge, e:

 0

Chem-info

IUPAC name:

4,4,8,8-tetrakis(4-fluorophenyl)-2,2-dimethylspiro[3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-d]azepin-6-ium-6,1'-azolidin-1-ium];bromide

Drug info:

PubChemData

Smile

CC1(OC2C(O1)C(C[N+]3(CCCC3)CC2(C4=CC=C(C=C4)C(C)(C)C)C5=CC=C(C=C5)C(C)(C)C)(C6=CC=C(C=C6)C(C)(C)C)C7=CC=C(C=C7)C(C)(C)C)C

DOS

IR

Vibrations