Geometry & MOs

Info

ID:

146080

PubChem CID:

53632973

Reduced:

O6N11C67H88 (1)

Stoich.:

A6B11C67D88 (1)

Weight, g/mol:

576.23006

ΔHf, kcal/mol:

45.13

Dipole, Da:

7.53

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.527250

Charge, e:

 0

Chem-info

IUPAC name:

(4-phenoxyphenyl)-[4-[4-[2-(4-phenoxyphenyl)propan-2-yl]phenoxy]phenyl]methanone

Drug info:

PubChemData

Smile

CCC1=CC(=CC(=C1[N+]#N)CC)C.CC1=CC(=CC(=C1C)C(C)(C)C)[N+]#N.CC1=CC(=CC2=C1OCCC2)[N+]#N.CC1=CC(=CC(=C1OCCNC(=O)C)C)[N+]#N.CC1=CC(=CC(=C1[N+]#N)C(C)C)OC(C)COC2=CC=C(C=C2)OC.C=C

DOS

IR

Vibrations