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

C102H91F30Ir3N6O6-3 — CID 158593235

About 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

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 (PubChem CID 158593235) has the molecular formula C102H91F30Ir3N6O6-3 and a molecular weight of 2643.48 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158593235
• Molecular Formula: C102H91F30Ir3N6O6-3
• Molecular Weight: 2643.48 g/mol
• Exact Mass: 2644.54
• IUPAC Name: 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
• SMILES: CC(C)CC(O)CC(C)O.CC(O)CC(O)CC1CCCCC1.OC(CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1.[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1.[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1
• InChI: InChI=1S/3C22H15N2.C17H6F30O2.C11H22O2.C8H18O2.3Ir/c3*1-4-10-17(11-5-1)20-16-23-21(18-12-6-2-7-13-18)22(24-20)19-14-8-3-9-15-19;18-4(19,6(22,23)8(26,27)10(30,31)12(34,35)14(38,39)16(42,43)44)2(48)1-3(49)5(20,21)7(24,25)9(28,29)11(32,33)13(36,37)15(40,41)17(45,46)47;1-9(12)7-11(13)8-10-5-3-2-4-6-10;1-6(2)4-8(10)5-7(3)9;;;/h3*1-12,14-16H;2-3,48-49H,1H2;9-13H,2-8H2,1H3;6-10H,4-5H2,1-3H3;;;/q3*-1
• InChIKey: MVTHYOHAJGSXCW-UHFFFAOYSA-N
• XLogP: 27.93
• TPSA: 198.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2643.48
LogP ≤ 5	27.93
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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)CC(O)CC(C)O.CC(O)CC(O)CC1CCCCC1.OC(CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1.[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1.[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1.

What is the InChIKey of 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?

The InChIKey is MVTHYOHAJGSXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H15N2.C17H6F30O2.C11H22O2.C8H18O2.3Ir/c3*1-4-10-17(11-5-1)20-16-23-21(18-12-6-2-7-13-18)22(24-20)19-14-8-3-9-15-19;18-4(19,6(22,23)8(26,27)10(30,31)12(34,35)14(38,39)16(42,43)44)2(48)1-3(49)5(20,21)7(24,25)9(28,29)11(32,33)13(36,37)15(40,41)17(45,46)47;1-9(12)7-11(13)8-10-5-3-2-4-6-10;1-6(2)4-8(10)5-7(3)9;;;/h3*1-12,14-16H;2-3,48-49H,1H2;9-13H,2-8H2,1H3;6-10H,4-5H2,1-3H3;;;/q3*-1;;;;;;.

What are the key properties of 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?

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 has a molecular weight of 2643.48 g/mol, XLogP of 27.93, 31 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158593235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).