Geometry & MOs

Info

ID:

442548

PubChem CID:

135252832

Reduced:

O2N3H16C29 (2)

Stoich.:

A2B3C16D29 (2)

Weight, g/mol:

676.185903

ΔHf, kcal/mol:

215.31

Dipole, Da:

0.62

IP(EA), eV:

 -8.23(-1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-[14-[3,5-bis(1,3-oxazol-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-5-(1,3-oxazol-2-yl)phenyl]-1,3-oxazole

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=CC(=CC(=C4)C5=NC6=CC=CC=C6O5)C7=NC8=CC=CC=C8O7)C9=C(C=C3)N(C1=CC=CC=C19)C1=CC(=CC(=C1)C1=NC2=CC=CC=C2O1)C1=NC2=CC=CC=C2O1

DOS

IR

Vibrations