Geometry & MOs

Info

ID:	52944
PubChem CID:	14709258
Reduced:	OSN6H14C18 (1)
Stoich.:	ABC6D14E18 (1)
Weight, g/mol:	404.14193
ΔH_f, kcal/mol:	130.49
Dipole, Da:	7.15
IP(EA), eV:	-8.85(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

13-[[4-(2-methylpropoxy)phenyl]methyl]-17-thia-2,9,11,12,14,15-hexazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,13,15-heptaene

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CC2=NN=C3N2NC4=NC5=CC=CC=C5N=C4S3

DOS

IR

Vibrations