Geometry & MOs

Info

ID:

175883

PubChem CID:

75965659

Reduced:

BN5O6C44H48 (1)

Stoich.:

AB5C6D44E48 (1)

Weight, g/mol:

826.390165

ΔHf, kcal/mol:

-208.07

Dipole, Da:

6.61

IP(EA), eV:

 -8.96(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-2-yl]-5-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]methyl]-5-phenyl-1,3,2-dioxaborolan-4-one

Drug info:

PubChemData

Smile

B1(OC(=O)C(O1)(C)COC2=CC=CC(=C2)C(=O)N3CCC(CC3)C4=CC=CC(=C4)CN)C5=CC6=C(C=C5)C=C(N6)C(=O)N7CCC(CC7)C8=CC=CC(=C8)CN

DOS

IR

Vibrations