Geometry & MOs

Info

ID:

408430

PubChem CID:

135081196

Reduced:

N4Cl8O8C64H65 (2)

Stoich.:

A4B8C8D64E65 (2)

Weight, g/mol:

1030.422528

ΔHf, kcal/mol:

-248.58

Dipole, Da:

12.08

IP(EA), eV:

 -7.89(-2.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(4-tert-butylphenoxy)-4,5,9,10,14,15-hexakis(4-methoxyphenyl)-7,12,17,18,19-pentaza-2-azonia-1-boranuidahexacyclo[9.6.1.13,16.02,6.08,18.013,17]nonadeca-2(6),3(19),4,7,9,11,13,15-octaene

Drug info:

PubChemData

Smile

CCCCCCOC1=C(C(=C(C2=C1C3=NC4=NC(=NC5=C6C(=C(N5)N=C7C8=C(C(=C(C(=C8OCCCCCC)OC9=CC(=CC(=C9)Cl)Cl)OC1=CC(=CC(=C1)Cl)Cl)OCCCCCC)C(=N7)N=C2N3)C(=C(C(=C6OCCCCCC)OC1=CC(=CC(=C1)Cl)Cl)OC1=CC(=CC(=C1)Cl)Cl)OCCCCCC)C1=C4C(=C(C(=C1OCCCCCC)OC1=CC(=CC(=C1)Cl)Cl)OC1=CC(=CC(=C1)Cl)Cl)OCCCCCC)OCCCCCC)OC1=CC(=CC(=C1)Cl)Cl)OC1=CC(=CC(=C1)Cl)Cl

DOS

IR

Vibrations