Geometry & MOs

Info

ID:

299450

PubChem CID:

117682976

Reduced:

N7H41C67 (1)

Stoich.:

A7B41C67 (1)

Weight, g/mol:

993.357994

ΔHf, kcal/mol:

369.8

Dipole, Da:

0.8

IP(EA), eV:

 -8.11(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

11-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)-7-naphthalen-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(10),6,8,13,16,18,20,22,24(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(=NC(=N1)C1=CC=CC2=CC=CC=C21)C1=CC=CC2=CC=CC=C21

DOS

IR

Vibrations