Geometry & MOs

Info

ID:

435720

PubChem CID:

135192245

Reduced:

N2O2C13H16 (1)

Stoich.:

A2B2C13D16 (1)

Weight, g/mol:

704.246378

ΔHf, kcal/mol:

-42.01

Dipole, Da:

3.94

IP(EA), eV:

 -8.13(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-6-[11-[(1Z,3Z)-penta-1,3-dienyl]naphtho[2,1-b][1]benzofuran-8-yl]-2-phenylpyrimidine

Drug info:

PubChemData

Smile

CC1=CC=C(N1C)C(=O)OC2=CC=C(N2C)C

DOS

IR

Vibrations