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

C107H127F11Ir4N8O8-4 — CID 157318217

About 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

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 (PubChem CID 157318217) has the molecular formula C107H127F11Ir4N8O8-4 and a molecular weight of 2631.09 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157318217
• Molecular Formula: C107H127F11Ir4N8O8-4
• Molecular Weight: 2631.09 g/mol
• Exact Mass: 2632.81
• IUPAC Name: 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
• SMILES: CC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)C(O)CC(O)C(F)(F)F.CC(C)C(O)CC(O)C(C)C.Cc1cnc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)n1.Cc1cnc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)n1.Cc1cnc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)n1.Cc1cnc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)n1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/4C17H11F2N2.2C11H24O2.C9H20O2.C8H15F3O2.4Ir/c4*1-11-10-20-16(12-2-6-14(18)7-3-12)17(21-11)13-4-8-15(19)9-5-13;2*1-10(2,3)8(12)7-9(13)11(4,5)6;1-6(2)8(10)5-9(11)7(3)4;1-7(2,3)5(12)4-6(13)8(9,10)11;;;;/h4*2,4-10H,1H3;2*8-9,12-13H,7H2,1-6H3;6-11H,5H2,1-4H3;5-6,12-13H,4H2,1-3H3;;;;/q4*-1
• InChIKey: VSJWWBWAUYGMHN-UHFFFAOYSA-N
• XLogP: 24.28
• TPSA: 264.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2631.09
LogP ≤ 5	24.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)C(O)CC(O)C(F)(F)F.CC(C)C(O)CC(O)C(C)C.Cc1cnc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)n1.Cc1cnc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)n1.Cc1cnc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)n1.Cc1cnc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)n1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 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?

The InChIKey is VSJWWBWAUYGMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/4C17H11F2N2.2C11H24O2.C9H20O2.C8H15F3O2.4Ir/c4*1-11-10-20-16(12-2-6-14(18)7-3-12)17(21-11)13-4-8-15(19)9-5-13;2*1-10(2,3)8(12)7-9(13)11(4,5)6;1-6(2)8(10)5-9(11)7(3)4;1-7(2,3)5(12)4-6(13)8(9,10)11;;;;/h4*2,4-10H,1H3;2*8-9,12-13H,7H2,1-6H3;6-11H,5H2,1-4H3;5-6,12-13H,4H2,1-3H3;;;;/q4*-1;;;;;;;;.

What are the key properties of 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?

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 has a molecular weight of 2631.09 g/mol, XLogP of 24.28, 18 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;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 is sourced from PubChem (CID 157318217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).