Geometry & MOs

Info

ID:

377418

PubChem CID:

134223470

Reduced:

ON3H33C54 (1)

Stoich.:

AB3C33D54 (1)

Weight, g/mol:

764.246378

ΔHf, kcal/mol:

226.57

Dipole, Da:

1.27

IP(EA), eV:

 -7.86(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

16-phenyl-20-(16-phenyl-12-oxa-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaen-20-yl)-12-oxa-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=C(C=C(C=C3)C4=CC5=C(C=C4)N(C6=C5C=CC7=C6N(C8=CC=CC=C78)C9=CC=CC=C9)C1=CC=CC=C1)C1=C2C=C2C3=CC=CC=C3OC2=C1

DOS

IR

Vibrations