Geometry & MOs

Info

ID:

311222

PubChem CID:

126589946

Reduced:

NH21C28 (2)

Stoich.:

AB21C28 (2)

Weight, g/mol:

660.234768

ΔHf, kcal/mol:

219.42

Dipole, Da:

2.51

IP(EA), eV:

 -8.02(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

17-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-14-thia-17-azahexacyclo[13.11.0.02,7.08,13.016,24.018,23]hexacosa-1(15),2,4,6,8,10,12,16(24),18,20,22,25-dodecaene

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2=C(C(=CC=C2)C3=CC4C(C=C3)C5=C(N4C6=CC=CC=C6)C=CC(=C5)C7=CC=CC(=C7)C8=CC9=C(C=C8)N(C1=CC=CC=C19)C1=CC=CC=C1)C

DOS

IR

Vibrations