Geometry & MOs

Info

ID:	392692
PubChem CID:	135017651
Reduced:	ORhP2C31H48 (1)
Stoich.:	ABC2D31E48 (1)
Weight, g/mol:	338.116761
ΔH_f, kcal/mol:	-111.75
Dipole, Da:	32.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.854169
Charge, e:	0

Chem-info

IUPAC name:

2-amino-4-[(Z)-3-cyano-3-isocyano-2-phenylprop-2-enyl]-4H-chromene-3-carbonitrile

Drug info:

PubChemData

Smile

CC[PH+](CC)CC.CC[PH+](CC)CC.C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O.[Rh]

DOS

IR

Vibrations