6-(4-ethylphenyl)hexane-2,4-diol;iridium;bis(2-phenylpyridine)

C36H38IrN2O2-2 — CID 58384091

IUPAC6-(4-ethylphenyl)hexane-2,4-diol;iridium;bis(2-phenylpyridine)
SMILESCCc1ccc(CCC(O)CC(C)O)cc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C14H22O2.2C11H8N.Ir/c1-3-12-4-6-13(7-5-12)8-9-14(16)10-11(2)15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-7,11,14-16H,3,8-10H2,1-2H3;2*1-6,8-9H;/q;2*-1;
InChIKeyKMVVVEWQTZRICP-UHFFFAOYSA-N
MW722.93 g/mol
LogP7.41
Rot. Bonds8

About 6-(4-ethylphenyl)hexane-2,4-diol;iridium;bis(2-phenylpyridine)

6-(4-ethylphenyl)hexane-2,4-diol;iridium;bis(2-phenylpyridine) (PubChem CID 58384091) has the molecular formula C36H38IrN2O2-2 and a molecular weight of 722.93 g/mol. Its IUPAC name is 6-(4-ethylphenyl)hexane-2,4-diol;iridium;bis(2-phenylpyridine).

Molecular Properties

Compound Name6-(4-ethylphenyl)hexane-2,4-diol;iridium;bis(2-phenylpyridine)
PubChem CID58384091
Molecular FormulaC36H38IrN2O2-2
Molecular Weight722.93 g/mol
Exact Mass723.26
IUPAC Name6-(4-ethylphenyl)hexane-2,4-diol;iridium;bis(2-phenylpyridine)
SMILESCCc1ccc(CCC(O)CC(C)O)cc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C14H22O2.2C11H8N.Ir/c1-3-12-4-6-13(7-5-12)8-9-14(16)10-11(2)15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-7,11,14-16H,3,8-10H2,1-2H3;2*1-6,8-9H;/q;2*-1;
InChIKeyKMVVVEWQTZRICP-UHFFFAOYSA-N
XLogP7.41
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.93
LogP ≤ 57.41
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;3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;pentane-2,4-diol;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide
CID 58299274
iridium;pentane-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine
CID 59449566
Iridium;pentane-2,4-diol;3-phenyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazine
CID 59806455
Iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 59844721
Iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 59844725
6,6,7,7,8,8,8-Heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine
CID 59844734
3,5-Diphenyl-2-phenylpyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium
CID 59844740
6,6,7,7,8,8,8-Heptafluoro-2,2-dimethyloctane-3,5-diol;iridium;2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine
CID 59844754
3,5-Diphenyl-2-phenylpyrazine;iridium;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoroheptadecane-8,10-diol
CID 59844770
Bis(3,5-diphenyl-2-phenylpyrazine);bis(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 160527823
Bis(iridium);4-methyl-2,5-diphenylpyridine;bis(4-methyl-5-phenyl-2-phenylpyridine);bis(propan-2-ol);trifluoromethanesulfonate
CID 162144441
5-Hydroxy-5-(5-hydroxy-5-methoxy-5-oxidopyrido[1,2-b][1,2]benzotellurazol-6-ium-5-yl)oxy-5-methoxy-5-oxidopyrido[1,2-b][1,2]benzotellurazol-6-ium
CID 168342968

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylphenyl)hexane-2,4-diol;iridium;bis(2-phenylpyridine)?
The IUPAC name of 6-(4-ethylphenyl)hexane-2,4-diol;iridium;bis(2-phenylpyridine) (CID 58384091) is 6-(4-ethylphenyl)hexane-2,4-diol;iridium;bis(2-phenylpyridine).
What is the SMILES notation for 6-(4-ethylphenyl)hexane-2,4-diol;iridium;bis(2-phenylpyridine)?
The canonical SMILES for 6-(4-ethylphenyl)hexane-2,4-diol;iridium;bis(2-phenylpyridine) is CCc1ccc(CCC(O)CC(C)O)cc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 6-(4-ethylphenyl)hexane-2,4-diol;iridium;bis(2-phenylpyridine)?
The InChIKey is KMVVVEWQTZRICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2.2C11H8N.Ir/c1-3-12-4-6-13(7-5-12)8-9-14(16)10-11(2)15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-7,11,14-16H,3,8-10H2,1-2H3;2*1-6,8-9H;/q;2*-1;.
What are the key properties of 6-(4-ethylphenyl)hexane-2,4-diol;iridium;bis(2-phenylpyridine)?
6-(4-ethylphenyl)hexane-2,4-diol;iridium;bis(2-phenylpyridine) has a molecular weight of 722.93 g/mol, XLogP of 7.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylphenyl)hexane-2,4-diol;iridium;bis(2-phenylpyridine) is sourced from PubChem (CID 58384091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).