Geometry & MOs

Info

ID:

427787

PubChem CID:

135162881

Reduced:

N7H35C54 (1)

Stoich.:

A7B35C54 (1)

Weight, g/mol:

629.217721

ΔHf, kcal/mol:

328.86

Dipole, Da:

3.07

IP(EA), eV:

 -8.24(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[(E,1Z)-1-(1-benzothiophen-3-ylidene)but-2-en-2-yl]-9-naphthalen-2-yl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22,24-dodecaene

Drug info:

PubChemData

Smile

C1CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC=C3)N4C5=CC=CC=C5C6=C4C7=CC=CC=C7C8=C6C9=CC=CC=C9C(=C8)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations