Geometry & MOs

Info

ID:

431510

PubChem CID:

135171591

Reduced:

N7H83C150 (1)

Stoich.:

A7B83C150 (1)

Weight, g/mol:

1262.442954

ΔHf, kcal/mol:

771.28

Dipole, Da:

3.72

IP(EA), eV:

 -8.02(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

21-[3-[3-(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-dodecaen-9-yl)-5-fluoranthen-7-ylphenyl]phenyl]-9-(6-fluoranthen-7-ylpyridin-2-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(23),19,21,24-dodecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC=CC4=C3C5=CC=CC6=C5C4=CC=C6)N7C8=CC=CC=C8C9=C7C1=CC=CC=C1C1=C9C=CC2=C1C=CC(=C2)C1=CC=C(C=C1)C1=CC(=NC(=N1)N1C2=C(C=C(C=C2)C2=CC(=C3C4=CC=CC5=C4C(=CC=C5)C3=C2)C2=CC3=C(C=C2)C=C(C=C3)N2C3=CC=CC=C3C3=C2C2=CC=CC=C2C2=C3C=CC3=CC=CC=C32)C2=C1C1=CC=CC=C1C1=C2C=CC2=CC=CC=C21)C1=CC=CC2=C1C1=CC=CC3=C1C2=CC=C3

DOS

IR

Vibrations