Geometry & MOs

Info

ID:

225860

PubChem CID:

87235776

Reduced:

PSN6O10C48H57 (1)

Stoich.:

ABC6D10E48F57 (1)

Weight, g/mol:

452.365431

ΔHf, kcal/mol:

-297.11

Dipole, Da:

12.14

IP(EA), eV:

 -8.54(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-tert-butyl-2-[(3-tert-butyl-2-hydroxy-6-pentylphenyl)methyl]-3-pentylphenol

Drug info:

PubChemData

Smile

CCCC(C)C(C(=S)OC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)(C(C)(C)C)OP(=O)(OC([C@@H]4[C@@]([C@H]([C@@H](O4)N5C=NC6=C5NC(=NC6=O)N)O)(C)O)O)ONCC7=CC=CC=C7

DOS

IR

Vibrations