Geometry & MOs

Info

ID:

409481

PubChem CID:

135082263

Reduced:

BNO4C49H58 (1)

Stoich.:

ABC4D49E58 (1)

Weight, g/mol:

562.361826

ΔHf, kcal/mol:

-150.11

Dipole, Da:

2.36

IP(EA), eV:

 -9.26(0.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R,5R)-4,5-dicyclohexyl-2-(3-methyl-1-trityloxybut-3-en-2-yl)-1,3,2-dioxaborolane

Drug info:

PubChemData

Smile

B1(O[C@@H]([C@H](O1)C2CCCCC2)C3CCCCC3)C([C@@H](CC#N)[C@H](COC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)OCC7=CC=CC=C7)C(=C)C

DOS

IR

Vibrations