Geometry & MOs

Info

ID:

45278

PubChem CID:

10510524

Reduced:

INO3C31H38 (2)

Stoich.:

ABC3D31E38 (2)

Weight, g/mol:

1206.780212

ΔHf, kcal/mol:

-218.78

Dipole, Da:

8.09

IP(EA), eV:

 -8.67(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,22,24,25,26,27-hexazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18,20,22-dodecaen-21-yl]benzaldehyde

Drug info:

PubChemData

Smile

CCCOC1=C2CC3=CC(=CC(=C3OCCC)CC4=C(C(=CC(=C4)C(=O)NC56CC7CC(C5)CC(C7)C6)CC8=C(C(=CC(=C8)I)CC1=CC(=C2)C(=O)NC91CC2CC(C9)CC(C2)C1)OCCC)OCCC)I

DOS

IR

Vibrations