Geometry & MOs

Info

ID:

378767

PubChem CID:

134224864

Reduced:

OSN4H34C60 (1)

Stoich.:

ABC4D34E60 (1)

Weight, g/mol:

443.0171

ΔHf, kcal/mol:

272.43

Dipole, Da:

1.49

IP(EA), eV:

 -8.02(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

25-iodo-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC3=C2SC4=CC=CC=C43)N5C6=C(C=C(C=C6)C7=CC8=C(C=C7)N(C9=C8C1=CC=CC=C1C=C9)C1=CC=CC=C1)C1=C5C=C2C(=C1)C1=C(O2)C2=CC=CC=C2C=C1

DOS

IR

Vibrations