Geometry & MOs

Info

ID:

124864

PubChem CID:

50900288

Reduced:

O2N3C91H109 (1)

Stoich.:

A2B3C91D109 (1)

Weight, g/mol:

1059.518637

ΔHf, kcal/mol:

134.19

Dipole, Da:

26.66

IP(EA), eV:

 -6.48(-1.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-2-cyano-3-[9,9,18,18,21,21-hexaethyl-6,24-bis(4-methoxy-N-(4-methoxyphenyl)anilino)-15-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CCCCCCC1(C2=C(C=CC(=C2)/C=C(\C#N)/C(=O)O)C3=C4C(=C5C6=C(C=C(C=C6)N(C7=CC=CC=C7)C8=CC=CC=C8)C(C5=C31)(CCCCCC)CCCCCC)C9=C(C4(CCCCCC)CCCCCC)C=C(C=C9)N(C1=CC=CC=C1)C1=CC=CC=C1)CCCCCC

DOS

IR

Vibrations