Geometry & MOs

Info

ID:

299440

PubChem CID:

117682965

Reduced:

N6H40C61 (1)

Stoich.:

A6B40C61 (1)

Weight, g/mol:

1007.398797

ΔHf, kcal/mol:

312.66

Dipole, Da:

3.12

IP(EA), eV:

 -7.95(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

21-N,21-N,26-N,26-N-tetraphenyl-7-(3-phenylphenyl)-11-(4-phenylphenyl)-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(23),19,21,24(29),25,27-tetradecaene-21,26-diamine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=C(C4=C2C=C(C=C4)C5=CC=NC=C5)C6=C(C=C3)N=C7C8=C(C=C(C=C8)N(C9=CC=CC=C9)C1=CC=CC=C1)C1=C(C7=N6)C=CC(=C1)N(C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations