Geometry & MOs

Info

ID:

50173

PubChem CID:

12012681

Reduced:

NaN2P2O8H27C28 (2)

Stoich.:

AB2C2D8E27F28 (2)

Weight, g/mol:

1164.26418

ΔHf, kcal/mol:

-836.27

Dipole, Da:

13.84

IP(EA), eV:

 -8.57(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[25,27-dihydroxy-26,28-bis[[6-(6-methylpyridin-2-yl)pyridin-2-yl]methoxy]-11,17,23-tris(phosphonomethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylphosphonic acid

Drug info:

PubChemData

Smile

CC1=NC(=CC=C1)C2=CC=CC(=N2)COC3=C4CC5=CC(=CC(=C5O)CC6=C(C(=CC(=C6)CP(=O)(O)[O-])CC7=C(C(=CC(=C7)CP(=O)(O)O)CC3=CC(=C4)CP(=O)(O)[O-])O)OCC8=NC(=CC=C8)C9=CC=CC(=N9)C)CP(=O)(O)O.[Na+].[Na+]

DOS

IR

Vibrations