Geometry & MOs

Info

ID:

407896

PubChem CID:

135080651

Reduced:

ZnN8O8C136H160 (1)

Stoich.:

AB8C8D136E160 (1)

Weight, g/mol:

2036.254919

ΔHf, kcal/mol:

78.19

Dipole, Da:

2.03

IP(EA), eV:

 -7.96(-2.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

63,64,73,74,76,77,79,80-octaoctoxy-4,21,38,55,71,72,75,78-octazahenicosacyclo[56.10.2.211,14.228,31.245,48.13,56.15,20.122,37.139,54.02,57.06,19.07,12.013,18.023,36.024,29.030,35.040,53.041,46.047,52.062,70.065,69]octaconta-1(69),2(57),3,5,7(12),8,10,13(18),14,16,19,21,23(36),24(29),25,27,30(35),31,33,37(75),38,40(53),41(46),42,44,47(52),48,50,54,56(71),58(70),59,61,63,65,67,73,76,79-nonatriacontaene

Drug info:

PubChemData

Smile

CCCCCCCCOC1=C(C2=CC=CC3=C2C4=C(C=CC=C41)C5=C3C6=NC7=NC(=NC8=C9C1=C2C(=CC=C1)C(=C(C1=CC=CC(=C12)C9=C([N-]8)N=C1C2=C(C3=C4C(=CC=C3)C(=C(C3=CC=CC2=C34)OCCCCCCCC)OCCCCCCCC)C(=N1)N=C5[N-]6)OCCCCCCCC)OCCCCCCCC)C1=C7C2=C3C(=CC=C2)C(=C(C2=CC=CC1=C23)OCCCCCCCC)OCCCCCCCC)OCCCCCCCC.[Zn+2]

DOS

IR

Vibrations