Geometry & MOs

Info

ID:

314438

PubChem CID:

126621805

Reduced:

OSN3H29C47 (1)

Stoich.:

ABC3D29E47 (1)

Weight, g/mol:

764.246378

ΔHf, kcal/mol:

187.16

Dipole, Da:

2.93

IP(EA), eV:

 -8.19(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-phenyl-18-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2C3=C1C=C(C=C3)C4=NC(=NC5=C4SC6=CC=CC=C65)N7C8=CC=CC=C8C9=C7C=C1C(=C9)C=CC2=C1C1=CC=CC=C1O2)C

DOS

IR

Vibrations