Geometry & MOs

Info

ID:

431880

PubChem CID:

135172001

Reduced:

NH29C50 (1)

Stoich.:

AB29C50 (1)

Weight, g/mol:

2008.690001

ΔHf, kcal/mol:

364.69

Dipole, Da:

2.85

IP(EA), eV:

-8.11(-1.11)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

21-[4-[2-(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)-6-fluoranthen-8-ylpyrimidin-4-yl]phenyl]-5-[8-[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-phenylphenyl]fluoranthen-2-yl]-9-(2-fluoranthen-8-yl-6-phenylpyrimidin-4-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(23),19,21,24-dodecaene

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC3=C2C4=CC=CC=C4C5=C3C6=CC=CC=C6N5C7=CC8=C(C=C7)C=C(C=C8)C9=CC1=C2C(=C9)C=CC=C2C2=CC=CC=C21

DOS

IR

Vibrations