Geometry & MOs

Info

ID:

449697

PubChem CID:

135300743

Reduced:

OH22C36 (1)

Stoich.:

AB22C36 (1)

Weight, g/mol:

492.148078

ΔHf, kcal/mol:

112.46

Dipole, Da:

1.16

IP(EA), eV:

 -8.56(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-methyl-1-(29-thia-3,6,14,17,24,25,27,30-octazaheptacyclo[18.5.2.12,5.110,13.115,19.04,9.023,26]triaconta-1,3,5(30),6,8,10,12,15,17,19(28),20(27),21,23(26)-tridecaen-14-yl)butan-1-one

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=CC=CC=C3C45C2(C6=CC=CC=C6C7=CC=CC=C74)C8=CC=CC9=C8C5=C(C=C9)O

DOS

IR

Vibrations