Geometry & MOs

Info

ID:

447065

PubChem CID:

135279968

Reduced:

SN4H30C50 (1)

Stoich.:

AB4C30D50 (1)

Weight, g/mol:

644.138091

ΔHf, kcal/mol:

251.9

Dipole, Da:

2.54

IP(EA), eV:

 -7.76(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

19-(8-thia-1-azahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9,11,13(23),14(24),15,17,19,21-undecaen-19-yl)-8-thia-1-azahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9,11,13(23),14(24),15,17,19,21-undecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC=CC=C3)N4C5=C(C=C(C=C5)C6=CC=C7C8=C(C=CC=C68)C9=C1N7C2=CC=CC=C2SC1=CC=C9)C1=CC=CC=C14

DOS

IR

Vibrations