Geometry & MOs

Info

ID:	389234
PubChem CID:	134991763
Reduced:	BrNF48H64C132 (1)
Stoich.:	ABC48D64E132 (1)
Weight, g/mol:	596.86377
ΔH_f, kcal/mol:	-1989.78
Dipole, Da:	17.52
IP(EA), eV:	-7.15(-3.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl(triethyl)azanium;carbon monoxide;dibromomolybdenum;chloride

Drug info:

Smile

C1C2=C(C3=CC=CC=C3C=C2C4=CC(=CC(=C4)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F)C7=C(C[N+]18CC9=C(C1=CC=CC=C1C=C9C1=CC(=CC(=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=C(C8)C(=CC2=CC=CC=C21)C1=CC(=CC(=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=CC1=CC=CC=C17)C1=CC(=CC(=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F.[Br-]

DOS

IR

Vibrations