Geometry & MOs

Info

ID:

316271

PubChem CID:

126630556

Reduced:

N11H105C170 (1)

Stoich.:

A11B105C170 (1)

Weight, g/mol:

2250.843147

ΔHf, kcal/mol:

860.27

Dipole, Da:

15.72

IP(EA), eV:

 -6.67(-2.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-[3-[2,6-bis[4-[3,6-bis(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-2-yl)carbazole

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=CC=CC=C3C4=C2C=C(C=C4)C5=CC6=C(C=C5)N(C7=C6C=C(C=C7)C8=CC9=C(C=C8)C1=CC=CC=C1N9C1=CC=CC=C1)C1=CC=C(C=C1)C1=NC(=NC2=C1C=C(C=C2)C1=CC(=CC=C1)N1C2=C(C=C(C=C2)C2=CC3=C(C=C2)C2=CC=CC=C2N3C2=CC=CC=C2)C2=C1C=CC(=C2)C1=CC2=C(C=C1)C1=CC=CC=C1N2C1=CC=CC=C1)C1=CC(=CC=C1)N1C2=C(C=C(C=C2)C2=CC3=C(C=C2)C2=CC=CC=C2N3C2=CC=CC=C2)C2=C1C=CC(=C2)C1=CC2=C(C=C1)C1=CC=CC=C1N2C1=CC=CC=C1

DOS

IR

Vibrations