Geometry & MOs

Info

ID:

298192

PubChem CID:

117648000

Reduced:

P3O15C80H91 (1)

Stoich.:

A3B15C80D91 (1)

Weight, g/mol:

844.282748

ΔHf, kcal/mol:

-630.61

Dipole, Da:

3.36

IP(EA), eV:

 -8.0(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4,8-ditert-butyl-6-[2-tert-butyl-6-(3-tert-butyl-2-dichlorophosphanyloxy-5-methoxyphenyl)-4-methoxyphenoxy]-2-(hydroxymethyl)benzo[d][1,3,2]benzodioxaphosphepin-10-yl]methanol

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC(=CC2=C1OP(OC3=C2C=C(C=C3C(C)(C)C)CO)OC4=CC=CC5=C4C6=C7C(=C5)C=CC=C7OP(O6)OC8=C(C=C(C=C8C(C)(C)C)OC)C9=C(C(=CC(=C9)OC)C(C)(C)C)OP1OC2=C(C=C(C=C2C(C)(C)C)OC)C2=C(O1)C(=CC(=C2)OC)C(C)(C)C)CO

DOS

IR

Vibrations