2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);2-(3-phenylbenzene-2-id-1-yl)pyridine;bis(2-phenyl-1,10-phenanthroline);2-phenyl-6-(6-phenyl-2-pyridinyl)pyridine;pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid

C122H87Ir4N14O8-4 — CID 158495069

About 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);2-(3-phenylbenzene-2-id-1-yl)pyridine;bis(2-phenyl-1,10-phenanthroline);2-phenyl-6-(6-phenyl-2-pyridinyl)pyridine;pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid

2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);2-(3-phenylbenzene-2-id-1-yl)pyridine;bis(2-phenyl-1,10-phenanthroline);2-phenyl-6-(6-phenyl-2-pyridinyl)pyridine;pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid (PubChem CID 158495069) has the molecular formula C122H87Ir4N14O8-4 and a molecular weight of 2646.00 g/mol. Its IUPAC name is 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);2-(3-phenylbenzene-2-id-1-yl)pyridine;bis(2-phenyl-1,10-phenanthroline);2-phenyl-6-(6-phenyl-2-pyridinyl)pyridine;pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);2-(3-phenylbenzene-2-id-1-yl)pyridine;bis(2-phenyl-1,10-phenanthroline);2-phenyl-6-(6-phenyl-2-pyridinyl)pyridine;pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid
• PubChem CID: 158495069
• Molecular Formula: C122H87Ir4N14O8-4
• Molecular Weight: 2646.00 g/mol
• Exact Mass: 2647.54
• IUPAC Name: 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);2-(3-phenylbenzene-2-id-1-yl)pyridine;bis(2-phenyl-1,10-phenanthroline);2-phenyl-6-(6-phenyl-2-pyridinyl)pyridine;pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid
• SMILES: CC(C)(C)c1cc(-c2ccccn2)[n-]n1.O=C(O)c1cccc(C(=O)O)n1.O=C(O)c1ccccn1.Oc1ccccc1-c1cccc(-c2cccc(-c3ccccc3O)n2)n1.[Ir+3].[Ir].[Ir].[Ir].[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1ccc2ccc3cccnc3c2n1.[c-]1ccccc1-c1ccc2ccc3cccnc3c2n1.[c-]1ccccc1-c1cccc(-c2cccc(-c3[c-]cccc3)n2)n1
• InChI: InChI=1S/C22H16N2O2.C22H14N2.2C18H11N2.C17H11N.C12H14N3.C7H5NO4.C6H5NO2.4Ir/c25-21-13-3-1-7-15(21)17-9-5-11-19(23-17)20-12-6-10-18(24-20)16-8-2-4-14-22(16)26;1-3-9-17(10-4-1)19-13-7-15-21(23-19)22-16-8-14-20(24-22)18-11-5-2-6-12-18;2*1-2-5-13(6-3-1)16-11-10-15-9-8-14-7-4-12-19-17(14)18(15)20-16;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;9-6(10)4-2-1-3-5(8-4)7(11)12;8-6(9)5-3-1-2-4-7-5;;;;/h1-14,25-26H;1-9,11,13-16H;2*1-5,7-12H;1-7,9-12H;4-8H,1-3H3;1-3H,(H,9,10)(H,11,12);1-4H,(H,8,9);;;;/q;-2;2*-1;-2;-1;;;;;;+3
• InChIKey: PHNGDGVLTSNYNG-UHFFFAOYSA-N
• XLogP: 26.13
• TPSA: 334.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2646.00
LogP ≤ 5	26.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);2-(3-phenylbenzene-2-id-1-yl)pyridine;bis(2-phenyl-1,10-phenanthroline);2-phenyl-6-(6-phenyl-2-pyridinyl)pyridine;pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid?

The IUPAC name of 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);2-(3-phenylbenzene-2-id-1-yl)pyridine;bis(2-phenyl-1,10-phenanthroline);2-phenyl-6-(6-phenyl-2-pyridinyl)pyridine;pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid (CID 158495069) is 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);2-(3-phenylbenzene-2-id-1-yl)pyridine;bis(2-phenyl-1,10-phenanthroline);2-phenyl-6-(6-phenyl-2-pyridinyl)pyridine;pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid.

What is the SMILES notation for 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);2-(3-phenylbenzene-2-id-1-yl)pyridine;bis(2-phenyl-1,10-phenanthroline);2-phenyl-6-(6-phenyl-2-pyridinyl)pyridine;pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid?

The canonical SMILES for 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);2-(3-phenylbenzene-2-id-1-yl)pyridine;bis(2-phenyl-1,10-phenanthroline);2-phenyl-6-(6-phenyl-2-pyridinyl)pyridine;pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid is CC(C)(C)c1cc(-c2ccccn2)[n-]n1.O=C(O)c1cccc(C(=O)O)n1.O=C(O)c1ccccn1.Oc1ccccc1-c1cccc(-c2cccc(-c3ccccc3O)n2)n1.[Ir+3].[Ir].[Ir].[Ir].[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1ccc2ccc3cccnc3c2n1.[c-]1ccccc1-c1ccc2ccc3cccnc3c2n1.[c-]1ccccc1-c1cccc(-c2cccc(-c3[c-]cccc3)n2)n1.

What is the InChIKey of 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);2-(3-phenylbenzene-2-id-1-yl)pyridine;bis(2-phenyl-1,10-phenanthroline);2-phenyl-6-(6-phenyl-2-pyridinyl)pyridine;pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid?

The InChIKey is PHNGDGVLTSNYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2.C22H14N2.2C18H11N2.C17H11N.C12H14N3.C7H5NO4.C6H5NO2.4Ir/c25-21-13-3-1-7-15(21)17-9-5-11-19(23-17)20-12-6-10-18(24-20)16-8-2-4-14-22(16)26;1-3-9-17(10-4-1)19-13-7-15-21(23-19)22-16-8-14-20(24-22)18-11-5-2-6-12-18;2*1-2-5-13(6-3-1)16-11-10-15-9-8-14-7-4-12-19-17(14)18(15)20-16;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;9-6(10)4-2-1-3-5(8-4)7(11)12;8-6(9)5-3-1-2-4-7-5;;;;/h1-14,25-26H;1-9,11,13-16H;2*1-5,7-12H;1-7,9-12H;4-8H,1-3H3;1-3H,(H,9,10)(H,11,12);1-4H,(H,8,9);;;;/q;-2;2*-1;-2;-1;;;;;;+3.

What are the key properties of 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);2-(3-phenylbenzene-2-id-1-yl)pyridine;bis(2-phenyl-1,10-phenanthroline);2-phenyl-6-(6-phenyl-2-pyridinyl)pyridine;pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid?

2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);2-(3-phenylbenzene-2-id-1-yl)pyridine;bis(2-phenyl-1,10-phenanthroline);2-phenyl-6-(6-phenyl-2-pyridinyl)pyridine;pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid has a molecular weight of 2646.00 g/mol, XLogP of 26.13, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);2-(3-phenylbenzene-2-id-1-yl)pyridine;bis(2-phenyl-1,10-phenanthroline);2-phenyl-6-(6-phenyl-2-pyridinyl)pyridine;pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 158495069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).