2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pyridine-2-carboxylic acid)

C₁₀₃H₇₉F₅Ir₄N₁₄O₁₂-4 — CID 158425148

About 2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pyridine-2-carboxylic acid)

2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pyridine-2-carboxylic acid) (PubChem CID 158425148) has the molecular formula C₁₀₃H₇₉F₅Ir₄N₁₄O₁₂-4 and a molecular weight of 2568.71 g/mol. Its IUPAC name is 2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pyridine-2-carboxylic acid).

Molecular Properties

• Compound Name: 2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pyridine-2-carboxylic acid)
• PubChem CID: 158425148
• Molecular Formula: C₁₀₃H₇₉F₅Ir₄N₁₄O₁₂-4
• Molecular Weight: 2568.71 g/mol
• Exact Mass: 2570.45
• IUPAC Name: 2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pyridine-2-carboxylic acid)
• SMILES: COC(=O)c1c[c-]c(-c2nc(C)c(C)nc2-c2ccc(C(=O)OC)cc2)cc1.Cc1ccc(-c2nc(C)c(C)nc2-c2[c-]cc(C(F)(F)F)cc2)cc1.Cc1cnc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)n1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[C-]#[N+]c1ccc(-c2nc(C)c(C)nc2-c2[c-]cc(C#N)cc2)cc1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C22H19N2O4.C20H16F3N2.C20H13N4.C17H11F2N2.4C6H5NO2.4Ir/c1-13-14(2)24-20(16-7-11-18(12-8-16)22(26)28-4)19(23-13)15-5-9-17(10-6-15)21(25)27-3;1-12-4-6-15(7-5-12)18-19(25-14(3)13(2)24-18)16-8-10-17(11-9-16)20(21,22)23;1-13-14(2)24-20(17-8-10-18(22-3)11-9-17)19(23-13)16-6-4-15(12-21)5-7-16;1-11-10-20-16(12-2-6-14(18)7-3-12)17(21-11)13-4-8-15(19)9-5-13;4*8-6(9)5-3-1-2-4-7-5;;;;/h5-7,9-12H,1-4H3;4-8,10-11H,1-3H3;4-6,8-11H,1-2H3;2,4-10H,1H3;4*1-4H,(H,8,9);;;;/q4*-1
• InChIKey: DCBAVGIMUNOYEP-UHFFFAOYSA-N
• XLogP: 21.31
• TPSA: 384.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2568.71
LogP ≤ 5	21.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pyridine-2-carboxylic acid)?

The IUPAC name of 2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pyridine-2-carboxylic acid) (CID 158425148) is 2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pyridine-2-carboxylic acid).

What is the SMILES notation for 2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pyridine-2-carboxylic acid)?

The canonical SMILES for 2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pyridine-2-carboxylic acid) is COC(=O)c1c[c-]c(-c2nc(C)c(C)nc2-c2ccc(C(=O)OC)cc2)cc1.Cc1ccc(-c2nc(C)c(C)nc2-c2[c-]cc(C(F)(F)F)cc2)cc1.Cc1cnc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)n1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[C-]#[N+]c1ccc(-c2nc(C)c(C)nc2-c2[c-]cc(C#N)cc2)cc1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pyridine-2-carboxylic acid)?

The InChIKey is DCBAVGIMUNOYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N2O4.C20H16F3N2.C20H13N4.C17H11F2N2.4C6H5NO2.4Ir/c1-13-14(2)24-20(16-7-11-18(12-8-16)22(26)28-4)19(23-13)15-5-9-17(10-6-15)21(25)27-3;1-12-4-6-15(7-5-12)18-19(25-14(3)13(2)24-18)16-8-10-17(11-9-16)20(21,22)23;1-13-14(2)24-20(17-8-10-18(22-3)11-9-17)19(23-13)16-6-4-15(12-21)5-7-16;1-11-10-20-16(12-2-6-14(18)7-3-12)17(21-11)13-4-8-15(19)9-5-13;4*8-6(9)5-3-1-2-4-7-5;;;;/h5-7,9-12H,1-4H3;4-8,10-11H,1-3H3;4-6,8-11H,1-2H3;2,4-10H,1H3;4*1-4H,(H,8,9);;;;/q4*-1;;;;;;;;.

What are the key properties of 2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pyridine-2-carboxylic acid)?

2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pyridine-2-carboxylic acid) has a molecular weight of 2568.71 g/mol, XLogP of 21.31, 14 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pyridine-2-carboxylic acid) is sourced from PubChem (CID 158425148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158425148 — identifiers, structure, computed properties (public domain)

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