Geometry & MOs

Info

ID:

431509

PubChem CID:

135171590

Reduced:

N3H28C50 (2)

Stoich.:

A3B28C50 (2)

Weight, g/mol:

1982.674351

ΔHf, kcal/mol:

524.02

Dipole, Da:

1.59

IP(EA), eV:

 -8.08(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[10-[6-(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)naphthalen-2-yl]fluoranthen-8-yl]-9-[4-fluoranthen-7-yl-6-[4-[9-(2-fluoranthen-7-yl-6-phenylpyrimidin-4-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-dodecaen-21-yl]phenyl]pyrimidin-2-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22,24-dodecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC4=C5C(=C3)C=CC=C5C6=CC=CC=C64)N7C8=CC=CC=C8C9=C7C1=CC=CC=C1C1=C9C=CC2=C1C=CC(=C2)C1=CC=C(C=C1)C1=CC(=NC(=N1)N1C2=CC=CC=C2C2=C1C1=CC=CC=C1C1=C2C=CC2=CC=CC=C21)C1=CC2=C3C(=C1)C=CC=C3C1=CC=CC=C12

DOS

IR

Vibrations