Geometry & MOs

Info

ID:

408080

PubChem CID:

135080835

Reduced:

BO7N9H34C36 (1)

Stoich.:

AB7C9D34E36 (1)

Weight, g/mol:

638.20264

ΔHf, kcal/mol:

23.46

Dipole, Da:

4.43

IP(EA), eV:

 -8.26(-2.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-phenoxy-15,28,41,42,43-pentaza-2-azonia-1-boranuidadodecacyclo[25.14.1.13,40.02,14.04,13.05,10.016,42.017,26.018,23.029,41.030,39.031,36]tritetraconta-2(14),3(43),4(13),5,7,9,11,15,17(26),18,20,22,24,27,29,31,33,35,37,39-icosaene

Drug info:

PubChemData

Smile

[B-]12(N3C4=C5C=C(C=C(C5=C3N=C6N1C(=NC7=[N+]2C(=N4)C8=C7C=C(C=C8[N+](=O)[O-])C(C)(C)C)C9=C6C=C(C=C9[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C(C)(C)C)O

DOS

IR

Vibrations