Geometry & MOs

Info

ID:

442542

PubChem CID:

135252777

Reduced:

N4H23C36 (2)

Stoich.:

A4B23C36 (2)

Weight, g/mol:

816.300145

ΔHf, kcal/mol:

401.39

Dipole, Da:

2.78

IP(EA), eV:

 -7.8(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9,14-bis[3-[4-(1,7-naphthyridin-2-yl)phenyl]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-nonaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC(=C3)C4=CC=C(C=C4)N5C6=C(C7=CC=CC=C75)C8=C(C=C6)N(C9=CC=CC=C98)C1=CC=C(C=C1)C1=CC(=CC=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations