Geometry & MOs

Info

ID:

314399

PubChem CID:

126621750

Reduced:

ON3H31C52 (1)

Stoich.:

AB3C31D52 (1)

Weight, g/mol:

688.215078

ΔHf, kcal/mol:

224.63

Dipole, Da:

4.13

IP(EA), eV:

 -8.17(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

18-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)-22-phenyl-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=CC(=C2)C3=NC(=NC4=C3C5=CC=CC=C5C=C4)N6C7=CC=CC=C7C8=C6C=C9C(=C8)C=CC1=C9C2=CC=CC=C2O1)C1=CC=CC=C1

DOS

IR

Vibrations