Geometry & MOs

Info

ID:

440936

PubChem CID:

135232342

Reduced:

N3H55C70 (1)

Stoich.:

A3B55C70 (1)

Weight, g/mol:

432.162649

ΔHf, kcal/mol:

291.58

Dipole, Da:

1.74

IP(EA), eV:

 -7.8(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-phenyl-3,20-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18,21,23,25,27-tridecaene

Drug info:

PubChemData

Smile

CC1=C(C2=CC=CC=C2C(=C1)N(C3CC=CC=C3)C4=CC=C(C=C4)C(C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=C(C8=CC=CC=C87)N(C9=CC=CC=C9)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations