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

C96H101F10Ir3N6O6-3 — CID 157131995

About 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

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 (PubChem CID 157131995) has the molecular formula C96H101F10Ir3N6O6-3 and a molecular weight of 2201.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157131995
• Molecular Formula: C96H101F10Ir3N6O6-3
• Molecular Weight: 2201.53 g/mol
• Exact Mass: 2202.65
• IUPAC Name: 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
• SMILES: CC(C)(C)C(O)CC(O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)C(O)CC(O)C(F)(F)F.CC(C)C(O)CC(O)C(C)C.Cc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.Cc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.Cc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/3C23H17N2.C10H15F7O2.C9H20O2.C8H15F3O2.3Ir/c3*1-17-12-14-18(15-13-17)21-16-24-22(19-8-4-2-5-9-19)23(25-21)20-10-6-3-7-11-20;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;1-7(2,3)5(12)4-6(13)8(9,10)11;;;/h3*2-8,10-16H,1H3;5-6,18-19H,4H2,1-3H3;6-11H,5H2,1-4H3;5-6,12-13H,4H2,1-3H3;;;/q3*-1
• InChIKey: DHTVWPOVBLAVLZ-UHFFFAOYSA-N
• XLogP: 22.85
• TPSA: 198.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2201.53
LogP ≤ 5	22.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)C(O)CC(O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)C(O)CC(O)C(F)(F)F.CC(C)C(O)CC(O)C(C)C.Cc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.Cc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.Cc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.[Ir].[Ir].[Ir].

What is the InChIKey of 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?

The InChIKey is DHTVWPOVBLAVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H17N2.C10H15F7O2.C9H20O2.C8H15F3O2.3Ir/c3*1-17-12-14-18(15-13-17)21-16-24-22(19-8-4-2-5-9-19)23(25-21)20-10-6-3-7-11-20;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;1-7(2,3)5(12)4-6(13)8(9,10)11;;;/h3*2-8,10-16H,1H3;5-6,18-19H,4H2,1-3H3;6-11H,5H2,1-4H3;5-6,12-13H,4H2,1-3H3;;;/q3*-1;;;;;;.

What are the key properties of 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?

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 has a molecular weight of 2201.53 g/mol, XLogP of 22.85, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157131995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).