Geometry & MOs

Info

ID:

398911

PubChem CID:

135036213

Reduced:

P2N9O15C27H31 (1)

Stoich.:

A2B9C15D27E31 (1)

Weight, g/mol:

1026.48594

ΔHf, kcal/mol:

-569.25

Dipole, Da:

11.42

IP(EA), eV:

 -9.45(-2.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

12,15,19,23,45,47-hexakis(ethenyl)-1,6,9,26,29,34-hexamethoxydecacyclo[32.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33]tetrapentaconta-2(54),3,5(53),7,10,12,14,16,18(46),19,21(45),22,24,27,30,32,35,37,39,41,43,47,49,51-tetracosaene

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]4C(C([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O

DOS

IR

Vibrations