Geometry & MOs

Info

ID:

377420

PubChem CID:

134223472

Reduced:

NOH16C28 (2)

Stoich.:

ABC16D28 (2)

Weight, g/mol:

764.246378

ΔHf, kcal/mol:

190.89

Dipole, Da:

1.44

IP(EA), eV:

 -7.99(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

16-phenyl-20-(16-phenyl-12-oxa-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaen-20-yl)-12-oxa-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=C(C=C(C=C3)C4=CC5=C(C=C4)N(C6=CC7=C(C=C65)C8=C(O7)C=CC9=CC=CC=C98)C1=CC=CC=C1)C1=CC3=C(C=C12)OC1=C3C2=CC=CC=C2C=C1

DOS

IR

Vibrations