Geometry & MOs

Info

ID:

388496

PubChem CID:

134989333

Reduced:

CuN8S8H64C88 (1)

Stoich.:

AB8C8D64E88 (1)

Weight, g/mol:

181.128676

ΔHf, kcal/mol:

660.74

Dipole, Da:

8.93

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.251332

Charge, e:

 0

Chem-info

IUPAC name:

(Z)-2-[tert-butyl(dimethyl)silyl]but-2-enenitrile

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)SC2=C3C(=C(C=C2)SC4=CC=C(C=C4)C)C5=NC6=NC(=NC7=C8C(=CC=C(C8=C([N-]7)N=C9C1=C(C=CC(=C1C(=N9)N=C3[N-]5)SC1=CC=C(C=C1)C)SC1=CC=C(C=C1)C)SC1=CC=C(C=C1)C)SC1=CC=C(C=C1)C)C1=C(C=CC(=C16)SC1=CC=C(C=C1)C)SC1=CC=C(C=C1)C.[Cu+2]

DOS

IR

Vibrations