Geometry & MOs

Info

ID:	396366
PubChem CID:	135028217
Reduced:	BC4H4 (2)
Stoich.:	AB4C4 (2)
Weight, g/mol:	654.295967
ΔH_f, kcal/mol:	157.74
Dipole, Da:	1.23
IP(EA), eV:	-8.05(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R,6S,7S,9S,12S,13S)-10,11,12,35,36-pentahydroxy-6-(hydroxymethyl)-5,8,20,23,28,31,34-heptaoxa-1,3,15,17-tetrazatetracyclo[15.8.8.24,7.19,13]hexatriacontane-2,16-dione

Drug info:

PubChemData

Smile

[B]C1=C(C(=C(C=C1)[B])C)C

DOS

IR

Vibrations