Geometry & MOs

Info

ID:

329134

PubChem CID:

126731358

Reduced:

P2O12H90C99 (1)

Stoich.:

A2B12C90D99 (1)

Weight, g/mol:

287.188529

ΔHf, kcal/mol:

-246.31

Dipole, Da:

10.34

IP(EA), eV:

 -8.33(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-(diethylamino)-2-hydroxycyclohexa-2,5-dien-1-yl]methyl]-5-methylphenol

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1OC2=CC(=C(C(=C2)C)OCC3=CC=C(C=C3)OC4=CC=C(C=C4)COC5=CC(=C(C=C5)O)P(=O)(C6=CC=CC=C6)C7=CC=CC=C7)C)C)C(C)(C)C8=CC(=C(C(=C8)C)OC9=CC(=C(C(=C9)C)OCC1=CC=C(C=C1)OC1=CC=C(C=C1)COC1=C(C=C(C=C1)O)P(=O)(C1=CC=CC=C1)C1=CC=CC=C1)C)C

DOS

IR

Vibrations