Geometry & MOs

Info

ID:

427745

PubChem CID:

135161923

Reduced:

N2H48C67 (1)

Stoich.:

A2B48C67 (1)

Weight, g/mol:

325.139565

ΔHf, kcal/mol:

290.21

Dipole, Da:

2.84

IP(EA), eV:

 -8.13(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-fluoro-3-[(1E,7Z)-6-(4-phosphanylcyclohex-2-en-1-yl)cycloocta-1,7-dien-4-yn-1-yl]aniline

Drug info:

PubChemData

Smile

CC1=C(N(C2=C1C=C(C=C2)C3=CC=CC=C3)C4=CC=CC=C4C5=CC=CC(=C5)C6=CC=CC=C6N7C8=C(C=C(C=C8)C9=CC=CC=C9)C1=C7C=CC(=C1)C1=CC=CC=C1)/C=C\C(=C)C1=CC=CC=C1

DOS

IR

Vibrations