Geometry & MOs

Info

ID:	138541
PubChem CID:	52382676
Reduced:	O2N5C19H20 (1)
Stoich.:	A2B5C19D20 (1)
Weight, g/mol:	462.116701
ΔH_f, kcal/mol:	67.46
Dipole, Da:	5.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.070561
Charge, e:	0

Chem-info

IUPAC name:

[1-(2,6-dimethylphenyl)-6-methylidene-3-naphthalen-1-yl-2-oxo-4-sulfanylidene-1,3,2-diazaphosphinan-2-ium-5-ylidene]-ethoxymethanolate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)O[C@H](C)C(=O)NCC2=CC(=CC=C2)C3=NN=N[N-]3

DOS

IR

Vibrations