Geometry & MOs

Info

ID:

431881

PubChem CID:

135172002

Reduced:

N7H85C152 (1)

Stoich.:

A7B85C152 (1)

Weight, g/mol:

643.23

ΔHf, kcal/mol:

757.59

Dipole, Da:

3.58

IP(EA), eV:

 -8.04(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-(4-fluoranthen-8-ylnaphthalen-1-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=CC(=C2)N3C4=CC=CC=C4C5=C3C6=CC=CC=C6C7=C5C=CC8=CC=CC=C87)C9=CC1=C(C=C9)C2=C3C1=CC=CC3=CC(=C2)C1=CC2=C(C=C1)N(C1=C2C2=C(C3=C(C=C2)C=C(C=C3)C2=CC=C(C=C2)C2=CC(=NC(=N2)N2C3=CC=CC=C3C3=C2C2=CC=CC=C2C2=C3C=CC3=CC=CC=C32)C2=CC3=C(C=C2)C2=CC=CC4=C2C3=CC=C4)C2=CC=CC=C21)C1=NC(=NC(=C1)C1=CC=CC=C1)C1=CC2=C(C=C1)C1=CC=CC3=C1C2=CC=C3

DOS

IR

Vibrations