Geometry & MOs

Info

ID:

447041

PubChem CID:

135279758

Reduced:

O8C117H130 (1)

Stoich.:

A8B117C130 (1)

Weight, g/mol:

432.265589

ΔHf, kcal/mol:

-183.97

Dipole, Da:

6.31

IP(EA), eV:

 -8.12(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-chloro-4-N-(5-ethoxy-2,4-dimethyloctan-2-yl)-2-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]pyrimidine-2,4-diamine

Drug info:

PubChemData

Smile

CCCCCCCCC1=CC2=C3C(=C1)C=CC4=CC(=CC(=C43)C=C2)C5OC6CCCC(C7CC(C8CC(CC9C(C6)C9O5)OC(O8)C1=CC2=C3C(=C1)C=CC1=CC(=CC(=C13)C=C2)CCCCCCCC)OC(O7)C1=CC2=C3C(=C1)C=CC1=CC(=CC(=C13)C=C2)CCCCCCCC)OC(C1=CC2=C3C(=C1)C=CC1=CC(=CC(=C13)C=C2)CCCCCCCC)OC

DOS

IR

Vibrations