Geometry & MOs

Info

ID:

191517

PubChem CID:

78156327

Reduced:

N3O8H29C37 (1)

Stoich.:

A3B8C29D37 (1)

Weight, g/mol:

614.205301

ΔHf, kcal/mol:

-48.86

Dipole, Da:

7.41

IP(EA), eV:

 -8.71(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[[5-(6-oxocyclohexa-2,4-dien-1-ylidene)-2-phenyl-1H-pyrazol-4-yl]methylidene]hepta-1,6-diene-3,5-dione

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C=CC(=O)C(=CC2=CN(N=C2C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4)C(=O)C=CC5=CC(=C(C=C5)O)OC)O

DOS

IR

Vibrations