Geometry & MOs

Info

ID:

121479

PubChem CID:

50769869

Reduced:

O2S2N3H25C28 (1)

Stoich.:

A2B2C3D25E28 (1)

Weight, g/mol:

473.123169

ΔHf, kcal/mol:

7.39

Dipole, Da:

7.64

IP(EA), eV:

 -8.59(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2C(=O)C3=C(C4=C(S3)N=CC=C4)N=C2SCC(=O)C5=C(C=C(C(=C5)C)C)C

DOS

IR

Vibrations