Geometry & MOs

Info

ID:

435721

PubChem CID:

135192247

Reduced:

N2O2H32C51 (1)

Stoich.:

A2B2C32D51 (1)

Weight, g/mol:

892.272593

ΔHf, kcal/mol:

187.72

Dipole, Da:

3.82

IP(EA), eV:

 -8.48(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(12-oxapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine

Drug info:

PubChemData

Smile

C/C=C\C=C/C1=C2C3=C(C=CC4=CC=CC=C43)OC2=C(C=C1)C5=CC(=NC(=N5)C6=CC=CC=C6)C7=CC8=CC=CC=C8C9=C7OC1=C9C2=CC=CC=C2C=C1

DOS

IR

Vibrations