Geometry & MOs

Info

ID:	418069
PubChem CID:	135103460
Reduced:	SN4C14H20 (1)
Stoich.:	AB4C14D20 (1)
Weight, g/mol:	722.354031
ΔH_f, kcal/mol:	31.07
Dipole, Da:	4.82
IP(EA), eV:	-8.86(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,6R,9S,12S,18R)-16-(3H-benzimidazole-5-carbonyl)-12-benzyl-3,9,10-trimethyl-18-phenyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

Drug info:

PubChemData

Smile

CCCC1=CN=C(N=C1NCC2=NC(=C(S2)C)C)C

DOS

IR

Vibrations