Geometry & MOs

Info

ID:

314408

PubChem CID:

126621761

Reduced:

ON4H24C43 (1)

Stoich.:

AB4C24D43 (1)

Weight, g/mol:

633.13334

ΔHf, kcal/mol:

203.76

Dipole, Da:

2.93

IP(EA), eV:

 -8.26(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-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=C2C(=C1)C3=CC=CC=C3C4=C2C(=NC(=N4)N5C6=CC=CC=C6C7=C5C=C8C(=C7)C=CC9=C8C1=CC=CC=C1O9)C1=CN=CC=C1

DOS

IR

Vibrations