Geometry & MOs

Info

ID:

190146

PubChem CID:

77959935

Reduced:

BNOC16H17 (1)

Stoich.:

ABCD16E17 (1)

Weight, g/mol:

625.290058

ΔHf, kcal/mol:

25.41

Dipole, Da:

7.26

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.277084

Charge, e:

 0

Chem-info

IUPAC name:

2-(borinin-2-yl)-4-tert-butyl-6-[9-(3-tert-butyl-6-oxo-5-pyridin-2-ylcyclohexa-2,4-dien-1-ylidene)-1,10-phenanthrolin-2-ylidene]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

B1=C(C=CC=C1)C2=CC=CC(=C3CCCCN3)C2=O

DOS

IR

Vibrations