Geometry & MOs

Info

ID:

299443

PubChem CID:

117682969

Reduced:

N7H47C72 (1)

Stoich.:

A7B47C72 (1)

Weight, g/mol:

767.279744

ΔHf, kcal/mol:

370.65

Dipole, Da:

2.87

IP(EA), eV:

 -7.92(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

11-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N-diphenyl-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)N(C2=CC=CC=C2)C3=CC4=C(C=C3)C5=NC6=C(C7=C(C=C6)N(C8=C7C=C(C=C8)C9=CC(=CC=C9)C1=CC=CC=N1)C1=CC=C(C=C1)C1=CC=CC=N1)N=C5C1=C4C=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations