Geometry & MOs

Info

ID:

168676

PubChem CID:

75001109

Reduced:

Si2N5O12C49H79 (1)

Stoich.:

A2B5C12D49E79 (1)

Weight, g/mol:

443.261012

ΔHf, kcal/mol:

-650.04

Dipole, Da:

3.72

IP(EA), eV:

 -8.79(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

3-[5-(1,2,3,4,5,6,9,10,11,12-decaboraheptacyclo[6.4.0.02,4.03,7.05,12.06,10.09,11]dodecan-7-yl)pentyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylidenepyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

CC(C(=O)NCCCNC(C(C1C(C(C(O1)N2CCC(=O)N(C2=O)CC3=CC=C(C=C3)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O)C(=O)OC(C)(C)C)NC(=O)OCC4=CC=CC=C4

DOS

IR

Vibrations