Geometry & MOs

Info

ID:	400747
PubChem CID:	135048952
Reduced:	BON2C18H28 (1)
Stoich.:	ABC2D18E28 (1)
Weight, g/mol:	420.24719
ΔH_f, kcal/mol:	-36.63
Dipole, Da:	6.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759792
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,6R,8S)-4-[(1S)-2-[(4-methoxyphenyl)methoxy]-1-phenylethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

Drug info:

PubChemData

Smile

[B-](CC1=CC=CC=C1)(C(=NCC)OC)[N+]23CCC(CC2)CC3

DOS

IR

Vibrations