Geometry & MOs

Info

ID:	226807
PubChem CID:	87558433
Reduced:	Cl2N2O5H14C18 (1)
Stoich.:	A2B2C5D14E18 (1)
Weight, g/mol:	403.996677
ΔH_f, kcal/mol:	64.73
Dipole, Da:	6.76
IP(EA), eV:	-9.92(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-chloro-4-(4-chloro-2-nitro-3-prop-2-ynylphenoxy)-3-nitro-2-prop-2-ynylbenzene

Drug info:

PubChemData

Smile

CC#CC1(C=C(C=CC1OC2C=CC(=CC2(C#CC)[N+](=O)[O-])Cl)Cl)[N+](=O)[O-]

DOS

IR

Vibrations