Geometry & MOs

Info

ID:

412018

PubChem CID:

135084881

Reduced:

PdBr2N6O6C64H76 (1)

Stoich.:

AB2C6D6E64F76 (1)

Weight, g/mol:

1026.598284

ΔHf, kcal/mol:

7.4

Dipole, Da:

6.22

IP(EA), eV:

 -7.77(-1.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[[3,5-ditert-butyl-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-[(1R,2R)-2-[3-[[3,5-ditert-butyl-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2H-benzimidazol-1-yl]cyclohexyl]-2H-benzimidazole

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)OCC2=CC=C(C=C2)[N+](=O)[O-])CN3[CH-]N(C4=CC=CC=C43)[C@@H]5CCCC[C@H]5N6[CH-]N(C7=CC=CC=C76)CC8=C(C(=CC(=C8)C(C)(C)C)C(C)(C)C)OCC9=CC=C(C=C9)[N+](=O)[O-].Br[Pd]Br

DOS

IR

Vibrations