3-[2-(2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methylpyrazole;1-(2,6-dimethylphenyl)-3-phenylpyrazole;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);iridium;1-methyl-3-phenylindazole;bis(1-methyl-3-phenylpyrazole);3-phenyl-1-(2,4,6-trimethylphenyl)pyrazole;platinum;pyridine-2-carboxylic acid

C118H111IrN13O8Pt5-6 — CID 158370455

About 3-[2-(2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methylpyrazole;1-(2,6-dimethylphenyl)-3-phenylpyrazole;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);iridium;1-methyl-3-phenylindazole;bis(1-methyl-3-phenylpyrazole);3-phenyl-1-(2,4,6-trimethylphenyl)pyrazole;platinum;pyridine-2-carboxylic acid

3-[2-(2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methylpyrazole;1-(2,6-dimethylphenyl)-3-phenylpyrazole;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);iridium;1-methyl-3-phenylindazole;bis(1-methyl-3-phenylpyrazole);3-phenyl-1-(2,4,6-trimethylphenyl)pyrazole;platinum;pyridine-2-carboxylic acid (PubChem CID 158370455) has the molecular formula C118H111IrN13O8Pt5-6 and a molecular weight of 3006.88 g/mol. Its IUPAC name is 3-[2-(2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methylpyrazole;1-(2,6-dimethylphenyl)-3-phenylpyrazole;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);iridium;1-methyl-3-phenylindazole;bis(1-methyl-3-phenylpyrazole);3-phenyl-1-(2,4,6-trimethylphenyl)pyrazole;platinum;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-(2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methylpyrazole;1-(2,6-dimethylphenyl)-3-phenylpyrazole;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);iridium;1-methyl-3-phenylindazole;bis(1-methyl-3-phenylpyrazole);3-phenyl-1-(2,4,6-trimethylphenyl)pyrazole;platinum;pyridine-2-carboxylic acid
• PubChem CID: 158370455
• Molecular Formula: C118H111IrN13O8Pt5-6
• Molecular Weight: 3006.88 g/mol
• Exact Mass: 3005.66
• IUPAC Name: 3-[2-(2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methylpyrazole;1-(2,6-dimethylphenyl)-3-phenylpyrazole;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);iridium;1-methyl-3-phenylindazole;bis(1-methyl-3-phenylpyrazole);3-phenyl-1-(2,4,6-trimethylphenyl)pyrazole;platinum;pyridine-2-carboxylic acid
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(C)c(-n2ccc(-c3[c-]cccc3)n2)c(C)c1.Cc1cccc(C)c1-c1ccc[c-]c1-c1ccn(C)n1.Cc1cccc(C)c1-n1ccc(-c2[c-]cccc2)n1.Cn1ccc(-c2[c-]cccc2)n1.Cn1ccc(-c2[c-]cccc2)n1.Cn1nc(-c2[c-]cccc2)c2ccccc21.O=C(C=C(O)c1ccccc1)c1ccccc1.O=C(O)c1ccccn1.[Ir].[Pt].[Pt].[Pt].[Pt].[Pt]
• InChI: InChI=1S/2C18H17N2.C17H15N2.C15H12O2.C14H11N2.2C10H9N2.C6H5NO2.2C5H8O2.Ir.5Pt/c1-13-7-6-8-14(2)18(13)16-10-5-4-9-15(16)17-11-12-20(3)19-17;1-13-11-14(2)18(15(3)12-13)20-10-9-17(19-20)16-7-5-4-6-8-16;1-13-7-6-8-14(2)17(13)19-12-11-16(18-19)15-9-4-3-5-10-15;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-16-13-10-6-5-9-12(13)14(15-16)11-7-3-2-4-8-11;2*1-12-8-7-10(11-12)9-5-3-2-4-6-9;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;;/h4-8,10-12H,1-3H3;4-7,9-12H,1-3H3;3-9,11-12H,1-2H3;1-11,16H;2-7,9-10H,1H3;2*2-5,7-8H,1H3;1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;/q3*-1;;3*-1
• InChIKey: KJVYQRNMDZYPMU-UHFFFAOYSA-N
• XLogP: 25.51
• TPSA: 269.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3006.88
LogP ≤ 5	25.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methylpyrazole;1-(2,6-dimethylphenyl)-3-phenylpyrazole;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);iridium;1-methyl-3-phenylindazole;bis(1-methyl-3-phenylpyrazole);3-phenyl-1-(2,4,6-trimethylphenyl)pyrazole;platinum;pyridine-2-carboxylic acid?

The IUPAC name of 3-[2-(2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methylpyrazole;1-(2,6-dimethylphenyl)-3-phenylpyrazole;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);iridium;1-methyl-3-phenylindazole;bis(1-methyl-3-phenylpyrazole);3-phenyl-1-(2,4,6-trimethylphenyl)pyrazole;platinum;pyridine-2-carboxylic acid (CID 158370455) is 3-[2-(2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methylpyrazole;1-(2,6-dimethylphenyl)-3-phenylpyrazole;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);iridium;1-methyl-3-phenylindazole;bis(1-methyl-3-phenylpyrazole);3-phenyl-1-(2,4,6-trimethylphenyl)pyrazole;platinum;pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[2-(2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methylpyrazole;1-(2,6-dimethylphenyl)-3-phenylpyrazole;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);iridium;1-methyl-3-phenylindazole;bis(1-methyl-3-phenylpyrazole);3-phenyl-1-(2,4,6-trimethylphenyl)pyrazole;platinum;pyridine-2-carboxylic acid?

The canonical SMILES for 3-[2-(2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methylpyrazole;1-(2,6-dimethylphenyl)-3-phenylpyrazole;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);iridium;1-methyl-3-phenylindazole;bis(1-methyl-3-phenylpyrazole);3-phenyl-1-(2,4,6-trimethylphenyl)pyrazole;platinum;pyridine-2-carboxylic acid is CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(C)c(-n2ccc(-c3[c-]cccc3)n2)c(C)c1.Cc1cccc(C)c1-c1ccc[c-]c1-c1ccn(C)n1.Cc1cccc(C)c1-n1ccc(-c2[c-]cccc2)n1.Cn1ccc(-c2[c-]cccc2)n1.Cn1ccc(-c2[c-]cccc2)n1.Cn1nc(-c2[c-]cccc2)c2ccccc21.O=C(C=C(O)c1ccccc1)c1ccccc1.O=C(O)c1ccccn1.[Ir].[Pt].[Pt].[Pt].[Pt].[Pt].

What is the InChIKey of 3-[2-(2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methylpyrazole;1-(2,6-dimethylphenyl)-3-phenylpyrazole;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);iridium;1-methyl-3-phenylindazole;bis(1-methyl-3-phenylpyrazole);3-phenyl-1-(2,4,6-trimethylphenyl)pyrazole;platinum;pyridine-2-carboxylic acid?

The InChIKey is KJVYQRNMDZYPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H17N2.C17H15N2.C15H12O2.C14H11N2.2C10H9N2.C6H5NO2.2C5H8O2.Ir.5Pt/c1-13-7-6-8-14(2)18(13)16-10-5-4-9-15(16)17-11-12-20(3)19-17;1-13-11-14(2)18(15(3)12-13)20-10-9-17(19-20)16-7-5-4-6-8-16;1-13-7-6-8-14(2)17(13)19-12-11-16(18-19)15-9-4-3-5-10-15;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-16-13-10-6-5-9-12(13)14(15-16)11-7-3-2-4-8-11;2*1-12-8-7-10(11-12)9-5-3-2-4-6-9;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;;/h4-8,10-12H,1-3H3;4-7,9-12H,1-3H3;3-9,11-12H,1-2H3;1-11,16H;2-7,9-10H,1H3;2*2-5,7-8H,1H3;1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;/q3*-1;;3*-1;;;;;;;;;.

What are the key properties of 3-[2-(2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methylpyrazole;1-(2,6-dimethylphenyl)-3-phenylpyrazole;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);iridium;1-methyl-3-phenylindazole;bis(1-methyl-3-phenylpyrazole);3-phenyl-1-(2,4,6-trimethylphenyl)pyrazole;platinum;pyridine-2-carboxylic acid?

3-[2-(2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methylpyrazole;1-(2,6-dimethylphenyl)-3-phenylpyrazole;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);iridium;1-methyl-3-phenylindazole;bis(1-methyl-3-phenylpyrazole);3-phenyl-1-(2,4,6-trimethylphenyl)pyrazole;platinum;pyridine-2-carboxylic acid has a molecular weight of 3006.88 g/mol, XLogP of 25.51, 15 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methylpyrazole;1-(2,6-dimethylphenyl)-3-phenylpyrazole;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);iridium;1-methyl-3-phenylindazole;bis(1-methyl-3-phenylpyrazole);3-phenyl-1-(2,4,6-trimethylphenyl)pyrazole;platinum;pyridine-2-carboxylic acid is sourced from PubChem (CID 158370455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).