iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)

C39H36IrN2O2-2 — CID 153309687

IUPACiridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)
SMILESCC(O)CC(C)O.[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/2C17H12N.C5H12O2.Ir/c2*1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-4(6)3-5(2)7;/h2*1-9,11-13H;4-7H,3H2,1-2H3;/q2*-1;;
InChIKeyKUDKBXWNIJVDFG-UHFFFAOYSA-N
MW756.95 g/mol
LogP8.57
Rot. Bonds6

About iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)

iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine) (PubChem CID 153309687) has the molecular formula C39H36IrN2O2-2 and a molecular weight of 756.95 g/mol. Its IUPAC name is iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine).

Molecular Properties

Compound Nameiridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)
PubChem CID153309687
Molecular FormulaC39H36IrN2O2-2
Molecular Weight756.95 g/mol
Exact Mass757.24
IUPAC Nameiridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)
SMILESCC(O)CC(C)O.[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/2C17H12N.C5H12O2.Ir/c2*1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-4(6)3-5(2)7;/h2*1-9,11-13H;4-7H,3H2,1-2H3;/q2*-1;;
InChIKeyKUDKBXWNIJVDFG-UHFFFAOYSA-N
XLogP8.57
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.95
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine
CID 58991487
2,4-diphenylpyridine;iridium;iridium(3+);methanol;4-phenyl-2-phenylpyridine;tris(2-phenyl-5-propan-2-ylpyridine)
CID 160553096
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrimidine
CID 158783712
iridium;4-methyl-6-phenylpyrimidine;pentane-2,4-diol
CID 140590079
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-phenyl-2-phenylpyridine
CID 176756153
bis(iridium);4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-phenylpyridine;bis(4-(2-methylpropyl)-2-phenylpyridine)
CID 158115566
5-(4-fluoro-2-methylphenyl)-2-phenylpyridine;tris(iridium);4-(4-methylphenyl)-2-phenylpyridine;tris(5-methyl-2-phenylpyridine);4-phenyl-2-phenylpyridine
CID 158360388
iridium;2-(2-methylphenyl)-4-phenylpyridine;2-phenylpyridine
CID 166502440
iridium;trimethyl-(2-phenyl-4-pyridinyl)phosphanium
CID 59782046
4-(3,5-dimethylphenyl)-2-phenylpyridine;iridium(3+);phenylbenzene
CID 162487319
iridium;5-methyl-2-[2,3,4-tris(fluoromethyl)benzene-6-id-1-yl]pyridine;4-phenyl-2-phenylpyridine
CID 168823026
2-(4-fluorobenzene-6-id-1-yl)-5-(1-phenylethyl)pyridine;iridium;4-phenyl-2-phenylpyridine
CID 162707124

Frequently Asked Questions

What is the IUPAC name of iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)?
The IUPAC name of iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine) (CID 153309687) is iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine).
What is the SMILES notation for iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)?
The canonical SMILES for iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine) is CC(O)CC(C)O.[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.
What is the InChIKey of iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)?
The InChIKey is KUDKBXWNIJVDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12N.C5H12O2.Ir/c2*1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-4(6)3-5(2)7;/h2*1-9,11-13H;4-7H,3H2,1-2H3;/q2*-1;;.
What are the key properties of iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)?
iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine) has a molecular weight of 756.95 g/mol, XLogP of 8.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine) is sourced from PubChem (CID 153309687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).