Geometry & MOs

Info

ID:

436316

PubChem CID:

135198872

Reduced:

N3H49C64 (1)

Stoich.:

A3B49C64 (1)

Weight, g/mol:

805.439599

ΔHf, kcal/mol:

389.17

Dipole, Da:

7.25

IP(EA), eV:

 -8.41(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[4-[(3Z,5Z,7Z)-5-(9-cyclohexa-1,5-dien-1-yl-1,10-phenanthrolin-2-yl)-6-methylundeca-1,3,5,7-tetraen-2-yl]phenyl]methyl]-10-[(2Z,4E)-octa-2,4,7-trien-4-yl]phenanthren-9-amine

Drug info:

PubChemData

Smile

C=CC1=C(C=CC2[C@@H]1C=CC(=C2)C3=C4C=CC5=C(C4=NC=C3)N=CC=C5)/C=C/C6=CC=C(C=C6)C7C8C=C9C1C=CC=CC1C(C9=CC8=C1CCC=CC1=N7)(C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations