Geometry & MOs

Info

ID:

447059

PubChem CID:

135279907

Reduced:

SN3H35C53 (1)

Stoich.:

AB3C35D53 (1)

Weight, g/mol:

342.115698

ΔHf, kcal/mol:

228.88

Dipole, Da:

3.5

IP(EA), eV:

 -7.74(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1,20-diazaheptacyclo[12.10.2.12,6.011,25.018,26.019,24.010,27]heptacosa-2,4,6(27),7,9,11(25),12,14(26),15,17,19(24),20,22-tridecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=NC(=N2)CCC3C4=C(C=C(C=C4)C5=CC6=C(C=C5)N7C8=CC=CC9=C8C(=CC=C9)C1=C7C(=CC=C1)S6)C1=CC=CC=C31)C1=CC=CC=C1

DOS

IR

Vibrations