Geometry & MOs

Info

ID:

443544

PubChem CID:

135259288

Reduced:

N9O12C60H61 (1)

Stoich.:

A9B12C60D61 (1)

Weight, g/mol:

468.255898

ΔHf, kcal/mol:

-337.87

Dipole, Da:

3.48

IP(EA), eV:

 -8.6(-1.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2E,4E)-N-(1-butan-2-ylcyclohexyl)-2,3-dimethyl-5-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-6-oxohepta-2,4-dienamide

Drug info:

PubChemData

Smile

CC(C(=O)NC(C)C(=O)NC1=CC(=CC(=C1)COC2=C(C=C3C(=C2)N=CC4CC5=CC=CC=C5N4C3=O)OC)COC6=C(C=C7C(=C6)NCC8CC9=CC=CC=C9N8C7=O)OC)NC(=O)CCCCC(=O)NCCN1C(=O)C=CC1=O

DOS

IR

Vibrations