Geometry & MOs

Info

ID:

299445

PubChem CID:

117682971

Reduced:

N8H46C71 (1)

Stoich.:

A8B46C71 (1)

Weight, g/mol:

867.311044

ΔHf, kcal/mol:

388.67

Dipole, Da:

1.35

IP(EA), eV:

 -7.98(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

11-(4,6-dinaphthalen-1-yl-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)C2=CC3=C(C=C2)N(C4=C3C5=C(C=C4)N=C6C7=C(C=C(C=C7)N(C8=CC=CC=C8)C9=CC=CC=C9)C1=C(C6=N5)C=CC(=C1)N(C1=CC=CC=C1)C1=CC=CC=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations