Geometry & MOs

Info

ID:

310466

PubChem CID:

126580603

Reduced:

ClP3O13C54H80 (1)

Stoich.:

AB3C13D54E80 (1)

Weight, g/mol:

990.20646

ΔHf, kcal/mol:

-759.48

Dipole, Da:

1.09

IP(EA), eV:

 -8.88(-0.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

43,44-bis(4-iodobutoxy)-3,6,9,12,15,18-hexaoxahexacyclo[18.15.7.126,30.137,41.02,32.019,24]tetratetraconta-1(35),2(32),19(24),20,22,26,28,30(44),33,37(43),38,40-dodecaene

Drug info:

PubChemData

Smile

CCCOP(=O)(CCCCOC1=C2CC3=C(C(=CC(=C3)P(=O)(OCCC)OCCC)C[C@@H]4C=CC=C(C4OCCCCCl)CC5=CC(=CC(=C5O)CC1=CC=C2)P(=O)(OCCC)OCCC)O)OCCC

DOS

IR

Vibrations