Geometry & MOs

Info

ID:

408160

PubChem CID:

135080920

Reduced:

ZnO2N12H52C63 (1)

Stoich.:

AB2C12D52E63 (1)

Weight, g/mol:

1010.449269

ΔHf, kcal/mol:

409.55

Dipole, Da:

10.77

IP(EA), eV:

 -9.02(-2.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-methyl-10-[4-[(E)-2-(15,24,33-tritert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-icosaen-6-yl)ethenyl]phenyl]-1,5-dihydrobenzo[g]pteridine-2,4-dione

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC2=C(C=C1)C3=NC4=C5C=C(C=CC5=C([N-]4)N=C6C7=C(C=CC(=C7)C(C)(C)C)C(=N6)N=C8C9=C(C=CC(=C9)/C=C/C1=CC=C(C=C1)N1C4=CC=CC=C4N=C4C1=NC(=O)N(C4=O)C)C(=NC2=N3)[N-]8)C(C)(C)C.[Zn+2]

DOS

IR

Vibrations