Geometry & MOs

Info

ID:

325073

PubChem CID:

126680063

Reduced:

BrClON3H7C10 (1)

Stoich.:

ABCD3E7F10 (1)

Weight, g/mol:

657.252861

ΔHf, kcal/mol:

39.39

Dipole, Da:

1.89

IP(EA), eV:

 -9.43(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-15-phenyl-24-oxa-5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene

Drug info:

PubChemData

Smile

C1C2=NC(=NN2C3=C(O1)C=C(C=C3)Br)CCl

DOS

IR

Vibrations