Geometry & MOs

Info

ID:

447076

PubChem CID:

135280083

Reduced:

O4N5C36H43 (1)

Stoich.:

A4B5C36D43 (1)

Weight, g/mol:

627.202071

ΔHf, kcal/mol:

-128.49

Dipole, Da:

7.36

IP(EA), eV:

 -8.5(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

13,19-bis(3-phenylphenyl)-16-thia-1-azahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-2,4,6,8(24),9,11,13,15(23),17(22),18,20-undecaene

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=O)N1)CNC(=O)C2=C(C(=CC(=C2)C3=CC=C(C=C3)CN4CCC(=O)CC4)NC5CCN(CC5)C(=O)C=C)C)C

DOS

IR

Vibrations