Geometry & MOs

Info

ID:

298189

PubChem CID:

117647991

Reduced:

P2O11C58H65 (2)

Stoich.:

A2B11C58D65 (2)

Weight, g/mol:

1252.405668

ΔHf, kcal/mol:

-808.92

Dipole, Da:

5.68

IP(EA), eV:

 -8.08(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

15-[2-tert-butyl-6-[3-tert-butyl-2-[[3-[4,8-ditert-butyl-2,10-bis(hydroxymethyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-14,16-dioxa-15-phosphatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-15-yl]oxy]-5-methoxyphenyl]-4-methoxyphenoxy]-14,16-dioxa-15-phosphatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),10,12-heptaen-3-ol

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC(=CC2=C1OP(OC3=C2C=C(C=C3C(C)(C)C)OC)OC4=CC=CC5C4C(=O)C6=C(C5C7C8C=CC=C(C8C(=O)C9=C7C=CC=C9OP1OC2=C(C=C(C=C2C(C)(C)C)OC)C2=C(O1)C(=CC(=C2)OC)C(C)(C)C)OP1OC2=C(C=C(C=C2C(C)(C)C)OC)C2=C(O1)C(=CC(=C2)OC)C(C)(C)C)C=CC=C6OP1OC2=C(C=C(C=C2C(C)(C)C)OC)C2=C(O1)C(=CC(=C2)OC)C(C)(C)C)OC

DOS

IR

Vibrations