2,6-dimethylheptane-3,5-diol;5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine);6-methylheptane-2,4-diol

C130H144F8Ir4N8O8-4 — CID 158737585

IUPAC2,6-dimethylheptane-3,5-diol;5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine);6-methylheptane-2,4-diol
SMILESCC(C)(C)C(O)CC(O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)C(O)CC(O)C(C)C.CC(C)CC(O)CC(C)O.CCC(O)CC(O)CC.Cc1c[c-]c(-c2ncc(-c3cccc(F)c3)nc2-c2ccc(C)cc2)cc1.Cc1c[c-]c(-c2ncc(-c3ccccc3)nc2-c2ccc(C)cc2)cc1.Cc1c[c-]c(-c2ncc(-c3ccccc3)nc2-c2ccc(C)cc2)cc1.Cc1c[c-]c(-c2ncc(-c3ccccc3)nc2-c2ccc(C)cc2)cc1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C24H18FN2.3C24H19N2.C10H15F7O2.C9H20O2.C8H18O2.C7H16O2.4Ir/c1-16-6-10-18(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;3*1-17-8-12-20(13-9-17)23-24(21-14-10-18(2)11-15-21)26-22(16-25-23)19-6-4-3-5-7-19;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;1-6(2)8(10)5-9(11)7(3)4;1-6(2)4-8(10)5-7(3)9;1-3-6(8)5-7(9)4-2;;;;/h3-10,12-15H,1-2H3;3*3-12,14-16H,1-2H3;5-6,18-19H,4H2,1-3H3;6-11H,5H2,1-4H3;6-10H,4-5H2,1-3H3;6-9H,3-5H2,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyWSQYRHYXSVEUIR-UHFFFAOYSA-N
MW2867.48 g/mol
LogP30.18
Rot. Bonds28

About 2,6-dimethylheptane-3,5-diol;5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine);6-methylheptane-2,4-diol

2,6-dimethylheptane-3,5-diol;5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine);6-methylheptane-2,4-diol (PubChem CID 158737585) has the molecular formula C130H144F8Ir4N8O8-4 and a molecular weight of 2867.48 g/mol. Its IUPAC name is 2,6-dimethylheptane-3,5-diol;5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine);6-methylheptane-2,4-diol.

Molecular Properties

Compound Name2,6-dimethylheptane-3,5-diol;5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine);6-methylheptane-2,4-diol
PubChem CID158737585
Molecular FormulaC130H144F8Ir4N8O8-4
Molecular Weight2867.48 g/mol
Exact Mass2868.95
IUPAC Name2,6-dimethylheptane-3,5-diol;5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine);6-methylheptane-2,4-diol
SMILESCC(C)(C)C(O)CC(O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)C(O)CC(O)C(C)C.CC(C)CC(O)CC(C)O.CCC(O)CC(O)CC.Cc1c[c-]c(-c2ncc(-c3cccc(F)c3)nc2-c2ccc(C)cc2)cc1.Cc1c[c-]c(-c2ncc(-c3ccccc3)nc2-c2ccc(C)cc2)cc1.Cc1c[c-]c(-c2ncc(-c3ccccc3)nc2-c2ccc(C)cc2)cc1.Cc1c[c-]c(-c2ncc(-c3ccccc3)nc2-c2ccc(C)cc2)cc1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C24H18FN2.3C24H19N2.C10H15F7O2.C9H20O2.C8H18O2.C7H16O2.4Ir/c1-16-6-10-18(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;3*1-17-8-12-20(13-9-17)23-24(21-14-10-18(2)11-15-21)26-22(16-25-23)19-6-4-3-5-7-19;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;1-6(2)8(10)5-9(11)7(3)4;1-6(2)4-8(10)5-7(3)9;1-3-6(8)5-7(9)4-2;;;;/h3-10,12-15H,1-2H3;3*3-12,14-16H,1-2H3;5-6,18-19H,4H2,1-3H3;6-11H,5H2,1-4H3;6-10H,4-5H2,1-3H3;6-9H,3-5H2,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyWSQYRHYXSVEUIR-UHFFFAOYSA-N
XLogP30.18
TPSA264.96 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002867.48
LogP ≤ 530.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2,6-dimethylheptane-3,5-diol;5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine);6-methylheptane-2,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptane-3,5-diol;5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine);6-methylheptane-2,4-diol?
The IUPAC name of 2,6-dimethylheptane-3,5-diol;5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine);6-methylheptane-2,4-diol (CID 158737585) is 2,6-dimethylheptane-3,5-diol;5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine);6-methylheptane-2,4-diol.
What is the SMILES notation for 2,6-dimethylheptane-3,5-diol;5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine);6-methylheptane-2,4-diol?
The canonical SMILES for 2,6-dimethylheptane-3,5-diol;5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine);6-methylheptane-2,4-diol is CC(C)(C)C(O)CC(O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)C(O)CC(O)C(C)C.CC(C)CC(O)CC(C)O.CCC(O)CC(O)CC.Cc1c[c-]c(-c2ncc(-c3cccc(F)c3)nc2-c2ccc(C)cc2)cc1.Cc1c[c-]c(-c2ncc(-c3ccccc3)nc2-c2ccc(C)cc2)cc1.Cc1c[c-]c(-c2ncc(-c3ccccc3)nc2-c2ccc(C)cc2)cc1.Cc1c[c-]c(-c2ncc(-c3ccccc3)nc2-c2ccc(C)cc2)cc1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 2,6-dimethylheptane-3,5-diol;5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine);6-methylheptane-2,4-diol?
The InChIKey is WSQYRHYXSVEUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN2.3C24H19N2.C10H15F7O2.C9H20O2.C8H18O2.C7H16O2.4Ir/c1-16-6-10-18(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;3*1-17-8-12-20(13-9-17)23-24(21-14-10-18(2)11-15-21)26-22(16-25-23)19-6-4-3-5-7-19;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;1-6(2)8(10)5-9(11)7(3)4;1-6(2)4-8(10)5-7(3)9;1-3-6(8)5-7(9)4-2;;;;/h3-10,12-15H,1-2H3;3*3-12,14-16H,1-2H3;5-6,18-19H,4H2,1-3H3;6-11H,5H2,1-4H3;6-10H,4-5H2,1-3H3;6-9H,3-5H2,1-2H3;;;;/q4*-1;;;;;;;;.
What are the key properties of 2,6-dimethylheptane-3,5-diol;5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine);6-methylheptane-2,4-diol?
2,6-dimethylheptane-3,5-diol;5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine);6-methylheptane-2,4-diol has a molecular weight of 2867.48 g/mol, XLogP of 30.18, 28 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptane-3,5-diol;5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine);6-methylheptane-2,4-diol is sourced from PubChem (CID 158737585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).