Geometry & MOs

Info

ID:

412556

PubChem CID:

135085452

Reduced:

CaP2O8H48C68 (1)

Stoich.:

AB2C8D48E68 (1)

Weight, g/mol:

1158.224692

ΔHf, kcal/mol:

-122.3

Dipole, Da:

8.57

IP(EA), eV:

 -5.27(-2.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

calcium;10,16-bis(4-methoxyphenyl)-13-oxido-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=CC3=CC=CC=C3C4=C2OP(=O)(OC5=C4C6=CC=CC=C6C=C5C7=CC=C(C=C7)C)[O-].CC1=CC=C(C=C1)C2=CC3=CC=CC=C3C4=C2OP(=O)(OC5=C4C6=CC=CC=C6C=C5C7=CC=C(C=C7)C)[O-].[Ca+2]

DOS

IR

Vibrations