Geometry & MOs

Info

ID:

412008

PubChem CID:

135084871

Reduced:

O4N7C85H99 (1)

Stoich.:

A4B7C85D99 (1)

Weight, g/mol:

1110.37363

ΔHf, kcal/mol:

188.36

Dipole, Da:

27.34

IP(EA), eV:

 -6.62(-2.96)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

iridium;methylbenzene;(3Z)-3-[[[(1S,2S)-2-[[(Z)-[3-oxo-4-(2-phenylnaphthalen-1-yl)naphthalen-2-ylidene]methyl]amino]cyclohexyl]amino]methylidene]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-one

Drug info:

PubChemData

Smile

CC1(C[C@@H]1C(=O)CC2=C(C(=CC=C2)NC(=O)[C@H]3CC3(C)C)C4=C5C=CC(=N5)C(=C6C=CC(=C(C7=CC=C(N7)C(=C8C=CC4=N8)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)C1=C(C=CC=C1NC(=O)[C@H]1CC1(C)C)NC(=O)[C@H]1CC1(C)C)N6)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)C

DOS

IR

Vibrations