Geometry & MOs

Info

ID:

299455

PubChem CID:

117682981

Reduced:

NH8C13 (6)

Stoich.:

AB8C13 (6)

Weight, g/mol:

842.315795

ΔHf, kcal/mol:

393.48

Dipole, Da:

2.5

IP(EA), eV:

 -8.05(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N,N-diphenyl-11-(4,5,6-triphenylpyrimidin-2-yl)-2,11,16-triazaheptacyclo[15.12.0.03,15.04,12.05,10.018,23.024,29]nonacosa-1,3(15),4(12),5,7,9,13,16,18,20,22,24(29),25,27-tetradecaen-26-amine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC3=C(C=C2)N(C4=C3C5=C(C=C4)N=C6C7=CC=CC=C7C8=C(C6=N5)C=CC(=C8)N(C9=CC=CC=C9)C1=CC=CC=C1)C1=NC(=C(C(=N1)C1=CC2=CC=CC=C2C=C1)C1=CC2=CC=CC=C2C=C1)C1=CC2=CC=CC=C2C=C1

DOS

IR

Vibrations