Geometry & MOs

Info

ID:	225215
PubChem CID:	85747961
Reduced:	PN2O4H20C25 (1)
Stoich.:	AB2C4D20E25 (1)
Weight, g/mol:	639.262088
ΔH_f, kcal/mol:	64.3
Dipole, Da:	8.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.979789
Charge, e:	0

Chem-info

IUPAC name:

4-carboxyoxybutyl [3-[2-[4-(4-methyl-N-[4-(2-phenylethenyl)phenyl]anilino)phenyl]ethenyl]phenyl] carbonate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)[P+](CC2=C(C=CC=C2[N+](=O)[O-])[N+](=O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations