Geometry & MOs

Info

ID:

319846

PubChem CID:

126657392

Reduced:

ClO3N5C22H30 (1)

Stoich.:

AB3C5D22E30 (1)

Weight, g/mol:

506.163729

ΔHf, kcal/mol:

-92.39

Dipole, Da:

4.38

IP(EA), eV:

 -8.75(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3,3-dimethyl-1-(29-thia-3,7,14,17,22,24,25,30-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

CCN(CCC1=CC(=NC(=C1)Cl)CO)C(=O)CN2CCN(CC2)C3=CC=CC(=N3)CO

DOS

IR

Vibrations