Geometry & MOs

Info

ID:	308815
PubChem CID:	126522797
Reduced:	N2S2O8C40H49 (1)
Stoich.:	A2B2C8D40E49 (1)
Weight, g/mol:	314.260966
ΔH_f, kcal/mol:	-288.59
Dipole, Da:	4.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.214017
Charge, e:	0

Chem-info

IUPAC name:

2,6-ditert-butyl-4-(4-ethenylcyclohexyl)phenol

Drug info:

PubChemData

Smile

CC1(C2=C(C=CC(=C2)S(=O)(=O)OC)[N+](=C1/C=C/C=C/3\C(C4=CC=CC=C4N3C5=CC=CC=C5)(C)CCCCS(=O)(=O)OC)CCCCCC(=O)O)C

DOS

IR

Vibrations