Geometry & MOs

Info

ID:	385039
PubChem CID:	134978188
Reduced:	FeOP2H36C42 (1)
Stoich.:	ABC2D36E42 (1)
Weight, g/mol:	284.156501
ΔH_f, kcal/mol:	306.42
Dipole, Da:	17.17
IP(EA), eV:	-6.25(-2.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

cyclodocosa-1,3,5,12,14,16-hexayne

Drug info:

PubChemData

Smile

CO[C@@H](C1=CC=CC=C1P(C2=CC=CC=C2)C3=CC=CC=C3)[C]4[CH][CH][CH][C]4P(C5=CC=CC=C5)C6=CC=CC=C6.[CH]1[CH][CH][CH][CH]1.[Fe]

DOS

IR

Vibrations