Geometry & MOs

Info

ID:	44961
PubChem CID:	10506846
Reduced:	BrO2C33H41 (1)
Stoich.:	AB2C33D41 (1)
Weight, g/mol:	549.262757
ΔH_f, kcal/mol:	47.29
Dipole, Da:	3.81
IP(EA), eV:	-8.85(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

diethyl 2,6-dimethyl-4-(4-methylphenyl)-1-[(2-phenylbenzimidazol-1-yl)methyl]-4H-pyridine-3,5-dicarboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C(=C(C(=C1Br)C#CC(C)(C)C)C#CC(C)(C)C)C#CC(C)(C)C)C#CC(C)(C)C

DOS

IR

Vibrations