Geometry & MOs

Info

ID:

390374

PubChem CID:

134998770

Reduced:

N3H15C16 (1)

Stoich.:

A3B15C16 (1)

Weight, g/mol:

680.034434

ΔHf, kcal/mol:

119.02

Dipole, Da:

3.06

IP(EA), eV:

 -9.06(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-amino-1-[12-[5-amino-3-(4-chlorophenyl)-4-isocyanopyrazol-1-yl]-8,10-dithia-3,4,5,13,14,15-hexazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,12,14-hexaen-6-yl]-3-(4-chlorophenyl)pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

CC1=CN=NC(=N1)C#CC2=CC3=C(CCCC3)C=C2

DOS

IR

Vibrations