Geometry & MOs

Info

ID:

314365

PubChem CID:

126621710

Reduced:

SN3H31C52 (1)

Stoich.:

AB3C31D52 (1)

Weight, g/mol:

523.139471

ΔHf, kcal/mol:

254.53

Dipole, Da:

2.21

IP(EA), eV:

 -8.06(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-pyren-4-yl-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=CC(=C2)C3=NC(=NC4=C3C5=CC=CC=C5C=C4)N6C7=CC=CC=C7C8=C6C=C9C(=C8)C=CC1=C9SC2=CC=CC=C12)C1=CC=CC=C1

DOS

IR

Vibrations