5,5-dimethylhexane-2,4-diol;tris(5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine);tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol

C99H111F6Ir3N6O6-3 — CID 158659439

IUPAC5,5-dimethylhexane-2,4-diol;tris(5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine);tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)C(O)CC(O)C(F)(F)F.CC(O)CC(O)C(C)(C)C.Cc1c[c-]c(-c2ncc(-c3cccc(F)c3)nc2-c2ccc(C)cc2)cc1.Cc1c[c-]c(-c2ncc(-c3cccc(F)c3)nc2-c2ccc(C)cc2)cc1.Cc1c[c-]c(-c2ncc(-c3cccc(F)c3)nc2-c2ccc(C)cc2)cc1.[Ir].[Ir].[Ir]
InChIInChI=1S/3C24H18FN2.C11H24O2.C8H15F3O2.C8H18O2.3Ir/c3*1-16-6-10-18(11-7-16)23-24(19-12-8-17(2)9-13-19)27-22(15-26-23)20-4-3-5-21(25)14-20;1-10(2,3)8(12)7-9(13)11(4,5)6;1-7(2,3)5(12)4-6(13)8(9,10)11;1-6(9)5-7(10)8(2,3)4;;;/h3*3-10,12-15H,1-2H3;8-9,12-13H,7H2,1-6H3;5-6,12-13H,4H2,1-3H3;6-7,9-10H,5H2,1-4H3;;;/q3*-1;;;;;;
InChIKeyVWTJVQVTGXTRGT-UHFFFAOYSA-N
MW2171.65 g/mol
LogP23.16
Rot. Bonds15

About 5,5-dimethylhexane-2,4-diol;tris(5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine);tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol

5,5-dimethylhexane-2,4-diol;tris(5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine);tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol (PubChem CID 158659439) has the molecular formula C99H111F6Ir3N6O6-3 and a molecular weight of 2171.65 g/mol. Its IUPAC name is 5,5-dimethylhexane-2,4-diol;tris(5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine);tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol.

Molecular Properties

Compound Name5,5-dimethylhexane-2,4-diol;tris(5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine);tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
PubChem CID158659439
Molecular FormulaC99H111F6Ir3N6O6-3
Molecular Weight2171.65 g/mol
Exact Mass2172.74
IUPAC Name5,5-dimethylhexane-2,4-diol;tris(5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine);tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)C(O)CC(O)C(F)(F)F.CC(O)CC(O)C(C)(C)C.Cc1c[c-]c(-c2ncc(-c3cccc(F)c3)nc2-c2ccc(C)cc2)cc1.Cc1c[c-]c(-c2ncc(-c3cccc(F)c3)nc2-c2ccc(C)cc2)cc1.Cc1c[c-]c(-c2ncc(-c3cccc(F)c3)nc2-c2ccc(C)cc2)cc1.[Ir].[Ir].[Ir]
InChIInChI=1S/3C24H18FN2.C11H24O2.C8H15F3O2.C8H18O2.3Ir/c3*1-16-6-10-18(11-7-16)23-24(19-12-8-17(2)9-13-19)27-22(15-26-23)20-4-3-5-21(25)14-20;1-10(2,3)8(12)7-9(13)11(4,5)6;1-7(2,3)5(12)4-6(13)8(9,10)11;1-6(9)5-7(10)8(2,3)4;;;/h3*3-10,12-15H,1-2H3;8-9,12-13H,7H2,1-6H3;5-6,12-13H,4H2,1-3H3;6-7,9-10H,5H2,1-4H3;;;/q3*-1;;;;;;
InChIKeyVWTJVQVTGXTRGT-UHFFFAOYSA-N
XLogP23.16
TPSA198.72 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002171.65
LogP ≤ 523.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5,5-dimethylhexane-2,4-diol;tris(5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine);tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylhexane-2,4-diol;tris(5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine);tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The IUPAC name of 5,5-dimethylhexane-2,4-diol;tris(5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine);tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol (CID 158659439) is 5,5-dimethylhexane-2,4-diol;tris(5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine);tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol.
What is the SMILES notation for 5,5-dimethylhexane-2,4-diol;tris(5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine);tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The canonical SMILES for 5,5-dimethylhexane-2,4-diol;tris(5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine);tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol is CC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)C(O)CC(O)C(F)(F)F.CC(O)CC(O)C(C)(C)C.Cc1c[c-]c(-c2ncc(-c3cccc(F)c3)nc2-c2ccc(C)cc2)cc1.Cc1c[c-]c(-c2ncc(-c3cccc(F)c3)nc2-c2ccc(C)cc2)cc1.Cc1c[c-]c(-c2ncc(-c3cccc(F)c3)nc2-c2ccc(C)cc2)cc1.[Ir].[Ir].[Ir].
What is the InChIKey of 5,5-dimethylhexane-2,4-diol;tris(5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine);tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The InChIKey is VWTJVQVTGXTRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H18FN2.C11H24O2.C8H15F3O2.C8H18O2.3Ir/c3*1-16-6-10-18(11-7-16)23-24(19-12-8-17(2)9-13-19)27-22(15-26-23)20-4-3-5-21(25)14-20;1-10(2,3)8(12)7-9(13)11(4,5)6;1-7(2,3)5(12)4-6(13)8(9,10)11;1-6(9)5-7(10)8(2,3)4;;;/h3*3-10,12-15H,1-2H3;8-9,12-13H,7H2,1-6H3;5-6,12-13H,4H2,1-3H3;6-7,9-10H,5H2,1-4H3;;;/q3*-1;;;;;;.
What are the key properties of 5,5-dimethylhexane-2,4-diol;tris(5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine);tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
5,5-dimethylhexane-2,4-diol;tris(5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine);tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol has a molecular weight of 2171.65 g/mol, XLogP of 23.16, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylhexane-2,4-diol;tris(5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine);tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol is sourced from PubChem (CID 158659439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).