Geometry & MOs

Info

ID:	296896
PubChem CID:	117599950
Reduced:	N5C12H16 (1)
Stoich.:	A5B12C16 (1)
Weight, g/mol:	774.302784
ΔH_f, kcal/mol:	121.97
Dipole, Da:	6.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.027349
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[2-(1-carboxy-2-diphenylphosphanylcyclohexyl)phenyl]phenyl]-2-diphenylphosphanylcyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

C=CCC1=C[N+](=CC=C1)C=C.C(#N)N.C(#N)N

DOS

IR

Vibrations