Geometry & MOs

Info

ID:

173187

PubChem CID:

75608080

Reduced:

N11O32C60H79 (1)

Stoich.:

A11B32C60D79 (1)

Weight, g/mol:

763.201338

ΔHf, kcal/mol:

-919.6

Dipole, Da:

15.71

IP(EA), eV:

 -9.29(-1.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

dimethyl 1-[(3,4,5,6-tetrabenzoyloxyoxan-2-yl)methyl]triazole-4,5-dicarboxylate

Drug info:

PubChemData

Smile

CC1(OC2C(C(OC2O1)C(CN(CC(C3C(C4C(O3)OC(O4)(C)C)NC5=C(C=C(C=C5)[N+](=O)[O-])[N+](=O)[O-])O)C6CC(C(C(C6O)O)O)N(CC(C7C(C8C(O7)OC(O8)(C)C)NC9=C(C=C(C=C9)[N+](=O)[O-])[N+](=O)[O-])O)CC(C1C(C2C(O1)OC(O2)(C)C)O)O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C

DOS

IR

Vibrations