Geometry & MOs

Info

ID:	341609
PubChem CID:	127264302
Reduced:	AuPN2H23C32 (1)
Stoich.:	ABC2D23E32 (1)
Weight, g/mol:	706.121036
ΔH_f, kcal/mol:	355.46
Dipole, Da:	8.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.379094
Charge, e:	1

Chem-info

IUPAC name:

1-ethynyl-4-[2-(4-nitrophenyl)ethynyl]benzene;gold(1+);triphenylphosphanium

Drug info:

PubChemData

Smile

[C-]#CC1=CN=C2C(=C1)C=CC3=C2N=CC=C3.C1=CC=C(C=C1)[PH+](C2=CC=CC=C2)C3=CC=CC=C3.[Au+]

DOS

IR

Vibrations