Geometry & MOs

Info

ID:	218977
PubChem CID:	85090283
Reduced:	PS2N3C34H37 (1)
Stoich.:	AB2C3D34E37 (1)
Weight, g/mol:	447.13426
ΔH_f, kcal/mol:	15.06
Dipole, Da:	5.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.707683
Charge, e:	0

Chem-info

IUPAC name:

6-(azepan-1-yl)-1,5,7,11-tetramethyl-6-selanylidenebenzo[d][1,3,2]benzodiazaphosphepine

Drug info:

PubChemData

Smile

CC(C)N(C(C)C)P1(=[S+]SC2=CC=CC=C2)N(C3=C(C4=CC=CC=C4C=C3)C5=C(N1C)C=CC6=CC=CC=C65)C

DOS

IR

Vibrations