Geometry & MOs

Info

ID:

316760

PubChem CID:

126631725

Reduced:

N3H41C61 (3)

Stoich.:

A3B41C61 (3)

Weight, g/mol:

2687.189407

ΔHf, kcal/mol:

823.11

Dipole, Da:

1.21

IP(EA), eV:

 -7.9(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[9-[3-[2,6-bis[3-[3-[4-[4-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]anilino]phenyl]carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]carbazol-3-yl]-N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]aniline

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)N(C4=CC=C(C=C4)C5=CC=C(C=C5)C6=CC=CC=C6)C7=CC=C(C=C7)C8=CC9=C(C=C8)N(C1=CC=CC=C19)C1=CC=CC(=C1)C1=NC(=NC(=N1)C1=CC(=CC=C1)N1C2=C(C=C(C=C2)C2=CC=C(C=C2)N(C2=CC=C(C=C2)C2=CC=C(C=C2)C2=CC=CC=C2)C2=CC=C(C=C2)C2=CC=C(C=C2)C2=CC=CC=C2)C2=CC=CC=C21)C1=CC(=CC=C1)N1C2=C(C=C(C=C2)C2=CC=C(C=C2)N(C2=CC=C(C=C2)C2=CC=C(C=C2)C2=CC=CC=C2)C2=CC=C(C=C2)C2=CC=C(C=C2)C2=CC=CC=C2)C2=CC=CC=C21

DOS

IR

Vibrations