Geometry & MOs

Info

ID:

408049

PubChem CID:

135080804

Reduced:

ClInN16C32H48 (1)

Stoich.:

ABC16D32E48 (1)

Weight, g/mol:

2996.17337

ΔHf, kcal/mol:

184.91

Dipole, Da:

8.58

IP(EA), eV:

 -7.26(-1.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

zinc;63,64,73,74,76,77,79,80-octahexadecoxy-4,21,38,55,71,75-hexaza-72,78-diazanidahenicosacyclo[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

CN(C)C1=C(C2=NC1=NC3=C(C(=C4N3[In](N5C(=N2)C(=C(C5=NC6=NC(=N4)C(=C6N(C)C)N(C)C)N(C)C)N(C)C)Cl)N(C)C)N(C)C)N(C)C

DOS

IR

Vibrations