Geometry & MOs

Info

ID:

52279

PubChem CID:

12015097

Reduced:

PN3O4C26H33 (2)

Stoich.:

AB3C4D26E33 (2)

Weight, g/mol:

653.236539

ΔHf, kcal/mol:

-319.0

Dipole, Da:

7.93

IP(EA), eV:

 -7.95(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

dimethyl 1',9'-ditert-butyl-3',7'-dimethyl-5-oxo-2-(2,2,2-trifluoroethoxy)spiro[1-aza-2lambda5-phosphacyclopent-3-ene-2,11'-5H-benzo[d][1,3,2]benzodioxaphosphocine]-3,4-dicarboxylate

Drug info:

PubChemData

Smile

CC1=CC2=C(C(=C1)C(C)(C)C)OP3(=NN(C(=C3C(=O)OC)C(=O)OC)N=P4(OC5=C(CC6=C(O4)C(=CC(=C6)C)C(C)(C)C)C=C(C=C5C(C)(C)C)C)N=[N+]=[N-])OC7=C(C2)C=C(C=C7C(C)(C)C)C

DOS

IR

Vibrations