Geometry & MOs

Info

ID:

378575

PubChem CID:

134224666

Reduced:

NH51C70 (1)

Stoich.:

AB51C70 (1)

Weight, g/mol:

554.156518

ΔHf, kcal/mol:

271.09

Dipole, Da:

2.33

IP(EA), eV:

 -8.02(-0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

16-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)CCC(C3=CC=CC=C3)C4=CC=C(C=C4)C5=CC(=CC=C5)C6=CC=C(C=C6)N(C7=CC=CC=C7)C8=CC9=C(C=C8)C1=CC=CC=C1C91C2=CC=CC=C2C2=CC=CC=C12

DOS

IR

Vibrations