Geometry & MOs

Info

ID:

441247

PubChem CID:

135233812

Reduced:

N4H44C53 (1)

Stoich.:

A4B44C53 (1)

Weight, g/mol:

644.293997

ΔHf, kcal/mol:

291.82

Dipole, Da:

3.41

IP(EA), eV:

 -7.62(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

16-(1,8a-dihydronaphthalen-2-yl)-12-(3-phenyl-1,4,4a,8a-tetrahydroquinoxalin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19-decaene

Drug info:

PubChemData

Smile

CN1C(C(=NC2=CC=CC=C21)C3=CCC(C=C3)C4=CC=C5C=CC=CC5C4)N6C7=CC=CC=C7C8=C6C=C9C(C8)C1=C(N9C2=CC=CC=C2)CCC2=CC=CC=C21

DOS

IR

Vibrations