Geometry & MOs

Info

ID:

80709

PubChem CID:

49836032

Reduced:

ON4H26C27 (1)

Stoich.:

AB4C26D27 (1)

Weight, g/mol:

646.280472

ΔHf, kcal/mol:

101.18

Dipole, Da:

5.73

IP(EA), eV:

 -8.49(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 3-[(21S,22S)-16-(2,2-dicyanoethenyl)-4-(dicyanomethylidene)-11-ethyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate

Drug info:

PubChemData

Smile

CCN1C=C(C=C(C1=O)C)C2(N=C(C(=N2)N)C)C3=CC=CC(=C3)C4=CC=CC(=C4)C#CC

DOS

IR

Vibrations