Geometry & MOs

Info

ID:

403616

PubChem CID:

135061020

Reduced:

MnN7C96H104 (1)

Stoich.:

AB7C96D104 (1)

Weight, g/mol:

356.147118

ΔHf, kcal/mol:

607.33

Dipole, Da:

1.61

IP(EA), eV:

 -5.84(-3.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6E)-14,15-dimethoxy-14,15-dimethyl-5-methylidene-3,10,13,16-tetraoxabicyclo[10.4.0]hexadec-6-ene-2,11-dione

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)C2=C(C3=NC4=C(C(=C([N-]4)N=C5C(=C(C(=N5)N=C6C(=C(C(=C2[N-]3)[N-]6)C7=CC=C(C=C7)C(C)(C)C)C8=CC=C(C=C8)C(C)(C)C)C9=CC=C(C=C9)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C.[Mn+3]

DOS

IR

Vibrations