Geometry & MOs

Info

ID:

378775

PubChem CID:

134224873

Reduced:

NSH17C28 (1)

Stoich.:

ABC17D28 (1)

Weight, g/mol:

450.11907

ΔHf, kcal/mol:

197.32

Dipole, Da:

2.32

IP(EA), eV:

 -8.08(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

20-isoquinolin-5-yl-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17(22),18,20-undecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC3=C(C=C2)NC4=CC5=C(C=C43)C6=C(S5)C=CC7=CC=CC=C76

DOS

IR

Vibrations