Geometry & MOs

Info

ID:

439453

PubChem CID:

135229227

Reduced:

N5O7C38H65 (1)

Stoich.:

A5B7C38D65 (1)

Weight, g/mol:

1136.377177

ΔHf, kcal/mol:

-360.73

Dipole, Da:

6.65

IP(EA), eV:

 -9.05(0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[3-[[4-[(3E,5Z)-4-(4-prop-2-enoyloxyphenyl)-1-[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]octa-3,5-dien-7-ynyl]phenyl]-[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]cyclopenta-1,4-dien-1-yl]phenyl] prop-2-enoate

Drug info:

PubChemData

Smile

C[C@@H]([C@@H]([C@H]1CCCN1C(=O)C[C@@H]([C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC)OC)OC)C(=O)N[C@@H](C)C(C2=CC=CC=C2)O

DOS

IR

Vibrations