Geometry & MOs

Info

ID:	400706
PubChem CID:	135048822
Reduced:	NOB2C25H26 (1)
Stoich.:	ABC2D25E26 (1)
Weight, g/mol:	536.425459
ΔH_f, kcal/mol:	24.06
Dipole, Da:	5.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.772588
Charge, e:	0

Chem-info

IUPAC name:

[(Z)-2-[bis[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]methyl]boranyloxy]-2-tert-butylsulfanylethenoxy]-trimethylsilane

Drug info:

PubChemData

Smile

B1(N([C@H]([C@H](O1)C2=CC=CC=C2)C3=CC=CC=C3)[B-](C)(C)C#CC4=CC=CC=C4)C

DOS

IR

Vibrations