Geometry & MOs

Info

ID:

395469

PubChem CID:

135025540

Reduced:

H26C37 (1)

Stoich.:

A26B37 (1)

Weight, g/mol:

687.391031

ΔHf, kcal/mol:

246.2

Dipole, Da:

1.02

IP(EA), eV:

 -7.28(-1.47)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

[9-[2-[4-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

Drug info:

PubChemData

Smile

CC1=CC2=C3C=CC(=C4C=CC(=C5C=CC(=C6C=CC(=C7C=CC(=C1C=C2)C=C7)C=C6)C=C5)C=C4)C=C3

DOS

IR

Vibrations