Geometry & MOs

Info

ID:	221979
PubChem CID:	85293118
Reduced:	NOSiZrC20H39 (1)
Stoich.:	ABCDE20F39 (1)
Weight, g/mol:	428.176775
ΔH_f, kcal/mol:	-42.86
Dipole, Da:	7.79
IP(EA), eV:	-7.43(-2.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-5H-benzo[b][1,4]benzodiazepine

Drug info:

PubChemData

Smile

CC[CH2-].CC[CH2-].C[C]1[C]([C]([C]([C]1C)[Si](C)(C)[N-]CCOC)C)C.[Zr+4]

DOS

IR

Vibrations