Geometry & MOs

Info

ID:	231223
PubChem CID:	87573056
Reduced:	F2N2O8C49H52 (1)
Stoich.:	A2B2C8D49E52 (1)
Weight, g/mol:	340.065493
ΔH_f, kcal/mol:	-286.42
Dipole, Da:	4.46
IP(EA), eV:	-8.85(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-chloropentacene-1-carbaldehyde

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C(C)C)O[C@]2([C@@H]([C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)O)CC7=CC(=C(C=C7F)OC)F

DOS

IR

Vibrations