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

C98H111F9Ir4N8O8-4 — CID 158733409

IUPAC2,6-dimethylheptane-3,5-diol;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);6-methylheptane-2,4-diol;tris(2-phenyl-3-phenylpyrazine)
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.Fc1c[c-]c(-c2nccnc2-c2ccc(F)cc2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccnc1-c1ccccc1.[c-]1ccccc1-c1nccnc1-c1ccccc1.[c-]1ccccc1-c1nccnc1-c1ccccc1
InChIInChI=1S/C16H9F2N2.3C16H11N2.C10H15F7O2.C9H20O2.C8H18O2.C7H16O2.4Ir/c17-13-5-1-11(2-6-13)15-16(20-10-9-19-15)12-3-7-14(18)8-4-12;3*1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14;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;;;;/h1-3,5-10H;3*1-9,11-12H;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;;;;;;;;
InChIKeyWQCJDWWAYQGESG-UHFFFAOYSA-N
MW2468.86 g/mol
LogP21.18
Rot. Bonds24

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

2,6-dimethylheptane-3,5-diol;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);6-methylheptane-2,4-diol;tris(2-phenyl-3-phenylpyrazine) (PubChem CID 158733409) has the molecular formula C98H111F9Ir4N8O8-4 and a molecular weight of 2468.86 g/mol. Its IUPAC name is 2,6-dimethylheptane-3,5-diol;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);6-methylheptane-2,4-diol;tris(2-phenyl-3-phenylpyrazine).

Molecular Properties

Compound Name2,6-dimethylheptane-3,5-diol;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);6-methylheptane-2,4-diol;tris(2-phenyl-3-phenylpyrazine)
PubChem CID158733409
Molecular FormulaC98H111F9Ir4N8O8-4
Molecular Weight2468.86 g/mol
Exact Mass2470.69
IUPAC Name2,6-dimethylheptane-3,5-diol;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);6-methylheptane-2,4-diol;tris(2-phenyl-3-phenylpyrazine)
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.Fc1c[c-]c(-c2nccnc2-c2ccc(F)cc2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccnc1-c1ccccc1.[c-]1ccccc1-c1nccnc1-c1ccccc1.[c-]1ccccc1-c1nccnc1-c1ccccc1
InChIInChI=1S/C16H9F2N2.3C16H11N2.C10H15F7O2.C9H20O2.C8H18O2.C7H16O2.4Ir/c17-13-5-1-11(2-6-13)15-16(20-10-9-19-15)12-3-7-14(18)8-4-12;3*1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14;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;;;;/h1-3,5-10H;3*1-9,11-12H;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;;;;;;;;
InChIKeyWQCJDWWAYQGESG-UHFFFAOYSA-N
XLogP21.18
TPSA264.96 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002468.86
LogP ≤ 521.18
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;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);6-methylheptane-2,4-diol;tris(2-phenyl-3-phenylpyrazine) with MolForge

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Related Compounds

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
2,6-Dimethylheptane-3,5-diol;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;tris(iridium);tris(5-(4-methylphenyl)-3-phenyl-2-phenylpyrazine);1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 157131995
2,6-Dimethylheptane-3,5-diol;tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine);tetrakis(iridium);bis(2,2,6,6-tetramethylheptane-3,5-diol);1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 157318217
5,5-Dimethylhexane-2,4-diol;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;pentakis(iridium);pentakis(2-phenyl-3-phenylpyrazine);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 157753995
Tetrakis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine);tetrakis(iridium);bis(2,2,6,6-tetramethylheptane-3,5-diol);1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol;2,2,6-trimethylheptane-3,5-diol
CID 157903211
5-(3-Fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;tris(iridium);2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine;tris(pentane-2,4-diol);3-phenyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazine
CID 158262815
Tris(iridium);bis(4-[3-(4-isocyanophenyl)quinoxalin-2-yl]benzene-5-ide-1-carbonitrile);pentane-2,4-diol;bis(2-phenylpyridine);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
CID 158277247
Tris(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;tris(iridium);2,2,6,6-tetramethylheptane-3,5-diol;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 158574315
1-Cyclohexylpentane-2,4-diol;tris(3,5-diphenyl-2-phenylpyrazine);tris(iridium);6-methylheptane-2,4-diol;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 158593235
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
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

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptane-3,5-diol;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);6-methylheptane-2,4-diol;tris(2-phenyl-3-phenylpyrazine)?
The IUPAC name of 2,6-dimethylheptane-3,5-diol;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);6-methylheptane-2,4-diol;tris(2-phenyl-3-phenylpyrazine) (CID 158733409) is 2,6-dimethylheptane-3,5-diol;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);6-methylheptane-2,4-diol;tris(2-phenyl-3-phenylpyrazine).
What is the SMILES notation for 2,6-dimethylheptane-3,5-diol;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);6-methylheptane-2,4-diol;tris(2-phenyl-3-phenylpyrazine)?
The canonical SMILES for 2,6-dimethylheptane-3,5-diol;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);6-methylheptane-2,4-diol;tris(2-phenyl-3-phenylpyrazine) 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.Fc1c[c-]c(-c2nccnc2-c2ccc(F)cc2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccnc1-c1ccccc1.[c-]1ccccc1-c1nccnc1-c1ccccc1.[c-]1ccccc1-c1nccnc1-c1ccccc1.
What is the InChIKey of 2,6-dimethylheptane-3,5-diol;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);6-methylheptane-2,4-diol;tris(2-phenyl-3-phenylpyrazine)?
The InChIKey is WQCJDWWAYQGESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2N2.3C16H11N2.C10H15F7O2.C9H20O2.C8H18O2.C7H16O2.4Ir/c17-13-5-1-11(2-6-13)15-16(20-10-9-19-15)12-3-7-14(18)8-4-12;3*1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14;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;;;;/h1-3,5-10H;3*1-9,11-12H;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;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);6-methylheptane-2,4-diol;tris(2-phenyl-3-phenylpyrazine)?
2,6-dimethylheptane-3,5-diol;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);6-methylheptane-2,4-diol;tris(2-phenyl-3-phenylpyrazine) has a molecular weight of 2468.86 g/mol, XLogP of 21.18, 24 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;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;heptane-3,5-diol;tetrakis(iridium);6-methylheptane-2,4-diol;tris(2-phenyl-3-phenylpyrazine) is sourced from PubChem (CID 158733409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).