Geometry & MOs

Info

ID:

299451

PubChem CID:

117682977

Reduced:

N7H43C71 (1)

Stoich.:

A7B43C71 (1)

Weight, g/mol:

968.362745

ΔHf, kcal/mol:

385.18

Dipole, Da:

1.49

IP(EA), eV:

 -8.12(-1.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-naphthalen-2-yl-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(10),6,8,13,16,18,20,22,24(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(C=CC7=C6C8=C(N7C9=NC(=NC(=N9)C1=CC=CC2=CC=CC=C21)C1=CC=CC2=CC=CC=C21)C=CC(=C8)C1=CC2=CC=CC=C2C=C1)N=C5C1=CC=CC=C14

DOS

IR

Vibrations