Geometry & MOs

Info

ID:

442543

PubChem CID:

135252779

Reduced:

N3H18C29 (2)

Stoich.:

A3B18C29 (2)

Weight, g/mol:

1256.386217

ΔHf, kcal/mol:

312.3

Dipole, Da:

6.2

IP(EA), eV:

 -7.84(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9,14-bis[3,5-bis[3,5-bis(tetrazol-1-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=C2C(=C1)C3=C(N2C4=CC=CC(=C4)C5=CC=C(C=C5)C6=NC7=C(C=C6)C=CN=C7)C=CC8=C3C9=CC=CC=C9N8C1=CC=CC(=C1)C1=CC=C(C=C1)C1=NC2=C(C=C1)C=CN=C2

DOS

IR

Vibrations