Geometry & MOs

Info

ID:

412067

PubChem CID:

135084930

Reduced:

N2C42H47 (1)

Stoich.:

A2B42C47 (1)

Weight, g/mol:

718.424677

ΔHf, kcal/mol:

109.49

Dipole, Da:

1.55

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.185915

Charge, e:

 0

Chem-info

IUPAC name:

2-tert-butyl-6-[[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol

Drug info:

PubChemData

Smile

CC(C)C1=CC(=C(C(=C1)C(C)C)[NH+]2CN([C@H]([C@@H]2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5C6=CC=CC=C6)C(C)C

DOS

IR

Vibrations