Geometry & MOs

Info

ID:

425913

PubChem CID:

135131053

Reduced:

N10H66C69 (1)

Stoich.:

A10B66C69 (1)

Weight, g/mol:

341.189198

ΔHf, kcal/mol:

277.03

Dipole, Da:

3.44

IP(EA), eV:

 -8.26(-1.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-4,5,13-trimethyl-3-(2-methylphenyl)-3,5,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene

Drug info:

PubChemData

Smile

CC(C)(C)C1=NC2=C(C=C1)N(C3=C2N=C(C=C3)C(C)(C)C)C4=CC(=CC(=C4N(C5=CC=CC=C5)C6=CC=CC=C6)N7C8=C(C9=C7C=CC(=N9)C(C)(C)C)N=C(C=C8)C(C)(C)C)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations