iridium;2-(phenyliminomethyl)phenol;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine

C42H29IrN3O-2 — CID 170514343

IUPACiridium;2-(phenyliminomethyl)phenol;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine
SMILESOc1ccccc1/C=N/c1ccccc1.[Ir].[c-]1ccccc1-c1cccc([C@]2(c3ccccn3)c3[c-]cccc3-c3ccccc32)n1
InChIInChI=1S/C29H18N2.C13H11NO.Ir/c1-2-11-21(12-3-1)26-17-10-19-28(31-26)29(27-18-8-9-20-30-27)24-15-6-4-13-22(24)23-14-5-7-16-25(23)29;15-13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12;/h1-11,13-15,17-20H;1-10,15H;/q-2;;/b;14-10+;/t29-;;/m0../s1
InChIKeyWMGJOEZKHXWETC-HURCMZCDSA-N
MW783.93 g/mol
LogP9.25
Rot. Bonds5

About iridium;2-(phenyliminomethyl)phenol;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine

iridium;2-(phenyliminomethyl)phenol;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine (PubChem CID 170514343) has the molecular formula C42H29IrN3O-2 and a molecular weight of 783.93 g/mol. Its IUPAC name is iridium;2-(phenyliminomethyl)phenol;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine.

Molecular Properties

Compound Nameiridium;2-(phenyliminomethyl)phenol;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine
PubChem CID170514343
Molecular FormulaC42H29IrN3O-2
Molecular Weight783.93 g/mol
Exact Mass784.20
IUPAC Nameiridium;2-(phenyliminomethyl)phenol;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine
SMILESOc1ccccc1/C=N/c1ccccc1.[Ir].[c-]1ccccc1-c1cccc([C@]2(c3ccccn3)c3[c-]cccc3-c3ccccc32)n1
InChIInChI=1S/C29H18N2.C13H11NO.Ir/c1-2-11-21(12-3-1)26-17-10-19-28(31-26)29(27-18-8-9-20-30-27)24-15-6-4-13-22(24)23-14-5-7-16-25(23)29;15-13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12;/h1-11,13-15,17-20H;1-10,15H;/q-2;;/b;14-10+;/t29-;;/m0../s1
InChIKeyWMGJOEZKHXWETC-HURCMZCDSA-N
XLogP9.25
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.93
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

iridium;pentane-2,4-diol;2-[(9R)-9-phenyl-1H-fluoren-1-id-9-yl]-6-pyridin-2-ylpyridine
CID 170514414
iridium;(9R)-9-phenyl-9-(6-phenyl-2-pyridinyl)indeno[2,1-b]pyridine;pyridine-2-carboxylic acid
CID 170514326
2-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium;pyridine-2-carboxylic acid
CID 170514443
iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-phenyl-3-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]isoquinoline
CID 170514254
2-[3-phenyl-5-[6-(9-pyridin-2-ylfluoren-9-yl)-2-pyridinyl]phenyl]phenol
CID 140806096
iridium;tris(2-phenylpyridine)
CID 23386734
palladium;bis(2-(phenyliminomethyl)phenol)
CID 162453521
formic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163235
N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;iridium;bis(2-phenylpyridine)
CID 140549187
iridium;2-[(9S)-9-[3-[3-(1-methyl-3-phenyl-2H-imidazol-1-ium-2-id-1-yl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]-1H-fluoren-1-id-9-yl]pyridine
CID 170514495
bromonickel;2-phenyl-6-pyridin-2-ylpyridine
CID 153499013
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263

Frequently Asked Questions

What is the IUPAC name of iridium;2-(phenyliminomethyl)phenol;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine?
The IUPAC name of iridium;2-(phenyliminomethyl)phenol;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine (CID 170514343) is iridium;2-(phenyliminomethyl)phenol;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine.
What is the SMILES notation for iridium;2-(phenyliminomethyl)phenol;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine?
The canonical SMILES for iridium;2-(phenyliminomethyl)phenol;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine is Oc1ccccc1/C=N/c1ccccc1.[Ir].[c-]1ccccc1-c1cccc([C@]2(c3ccccn3)c3[c-]cccc3-c3ccccc32)n1.
What is the InChIKey of iridium;2-(phenyliminomethyl)phenol;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine?
The InChIKey is WMGJOEZKHXWETC-HURCMZCDSA-N. The full InChI is InChI=1S/C29H18N2.C13H11NO.Ir/c1-2-11-21(12-3-1)26-17-10-19-28(31-26)29(27-18-8-9-20-30-27)24-15-6-4-13-22(24)23-14-5-7-16-25(23)29;15-13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12;/h1-11,13-15,17-20H;1-10,15H;/q-2;;/b;14-10+;/t29-;;/m0../s1.
What are the key properties of iridium;2-(phenyliminomethyl)phenol;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine?
iridium;2-(phenyliminomethyl)phenol;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine has a molecular weight of 783.93 g/mol, XLogP of 9.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(phenyliminomethyl)phenol;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine is sourced from PubChem (CID 170514343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).