Geometry & MOs

Info

ID:

319927

PubChem CID:

126657610

Reduced:

ON7H21C22 (1)

Stoich.:

AB7C21D22 (1)

Weight, g/mol:

512.116778

ΔHf, kcal/mol:

123.84

Dipole, Da:

6.28

IP(EA), eV:

 -8.49(-1.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

phenyl(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)methanone

Drug info:

PubChemData

Smile

CCCC(NC1=CN=CC(=C1)C2=CC3=C(NNC3=C4N=C5C=CC=CC5=N4)N=C2)O

DOS

IR

Vibrations