[3-(1,2-benzoxazol-3-yl)benzene-4-id-1-yl]methanol;tetrakis(iridium);iridium(3+);3-(3-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;1-propan-2-yl-3-(4-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;4-propan-2-yl-2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;3,4,5,6-tetramethylpyridine-2-carboxylic acid

C131H105Ir5N14O11S-6 — CID 159108596

About [3-(1,2-benzoxazol-3-yl)benzene-4-id-1-yl]methanol;tetrakis(iridium);iridium(3+);3-(3-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;1-propan-2-yl-3-(4-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;4-propan-2-yl-2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;3,4,5,6-tetramethylpyridine-2-carboxylic acid

[3-(1,2-benzoxazol-3-yl)benzene-4-id-1-yl]methanol;tetrakis(iridium);iridium(3+);3-(3-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;1-propan-2-yl-3-(4-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;4-propan-2-yl-2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;3,4,5,6-tetramethylpyridine-2-carboxylic acid (PubChem CID 159108596) has the molecular formula C131H105Ir5N14O11S-6 and a molecular weight of 3044.52 g/mol. Its IUPAC name is [3-(1,2-benzoxazol-3-yl)benzene-4-id-1-yl]methanol;tetrakis(iridium);iridium(3+);3-(3-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;1-propan-2-yl-3-(4-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;4-propan-2-yl-2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;3,4,5,6-tetramethylpyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: [3-(1,2-benzoxazol-3-yl)benzene-4-id-1-yl]methanol;tetrakis(iridium);iridium(3+);3-(3-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;1-propan-2-yl-3-(4-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;4-propan-2-yl-2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;3,4,5,6-tetramethylpyridine-2-carboxylic acid
• PubChem CID: 159108596
• Molecular Formula: C131H105Ir5N14O11S-6
• Molecular Weight: 3044.52 g/mol
• Exact Mass: 3046.60
• IUPAC Name: [3-(1,2-benzoxazol-3-yl)benzene-4-id-1-yl]methanol;tetrakis(iridium);iridium(3+);3-(3-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;1-propan-2-yl-3-(4-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;4-propan-2-yl-2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;3,4,5,6-tetramethylpyridine-2-carboxylic acid
• SMILES: CC(C)c1c[c-]c(N2C=CN(C(C)C)[CH-]2)cc1.CC(C)c1ccnc(-c2ccn[n-]2)c1.Cc1nc(C(=O)O)c(C)c(C)c1C.O=C(O)c1ccccn1.O=[N+]([O-])c1cc[c-]c(-c2nsc3ccccc23)c1.OCc1cc[c-]c(-c2noc3ccccc23)c1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[c-]1cc2c(ccc3ccccc32)cc1-c1noc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1noc2ccccc12.[c-]1ccccc1-c1noc2ccccc12
• InChI: InChI=1S/C21H12NO.C15H20N2.C15H10N.C14H10NO2.C13H7N2O2S.2C13H8NO.C11H12N3.C10H13NO2.C6H5NO2.5Ir/c1-2-6-17-14(5-1)9-10-15-13-16(11-12-18(15)17)21-19-7-3-4-8-20(19)23-22-21;1-12(2)14-5-7-15(8-6-14)17-10-9-16(11-17)13(3)4;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;16-9-10-4-3-5-11(8-10)14-12-6-1-2-7-13(12)17-15-14;16-15(17)10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)18-14-13;2*1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;1-8(2)9-3-5-12-11(7-9)10-4-6-13-14-10;1-5-6(2)8(4)11-9(7(5)3)10(12)13;8-6(9)5-3-1-2-4-7-5;;;;;/h1-10,12-13H;5-7,9-13H,1-4H3;1-7,9-11H;1-4,6-8,16H,9H2;1-3,5-8H;2*1-6,8-9H;3-8H,1-2H3;1-4H3,(H,12,13);1-4H,(H,8,9);;;;;/q-1;-2;6*-1;;;;;;;+3
• InChIKey: YTDZCYVSGQEXJG-UHFFFAOYSA-N
• XLogP: 31.09
• TPSA: 340.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3044.52
LogP ≤ 5	31.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(1,2-benzoxazol-3-yl)benzene-4-id-1-yl]methanol;tetrakis(iridium);iridium(3+);3-(3-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;1-propan-2-yl-3-(4-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;4-propan-2-yl-2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;3,4,5,6-tetramethylpyridine-2-carboxylic acid?

The IUPAC name of [3-(1,2-benzoxazol-3-yl)benzene-4-id-1-yl]methanol;tetrakis(iridium);iridium(3+);3-(3-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;1-propan-2-yl-3-(4-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;4-propan-2-yl-2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;3,4,5,6-tetramethylpyridine-2-carboxylic acid (CID 159108596) is [3-(1,2-benzoxazol-3-yl)benzene-4-id-1-yl]methanol;tetrakis(iridium);iridium(3+);3-(3-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;1-propan-2-yl-3-(4-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;4-propan-2-yl-2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;3,4,5,6-tetramethylpyridine-2-carboxylic acid.

What is the SMILES notation for [3-(1,2-benzoxazol-3-yl)benzene-4-id-1-yl]methanol;tetrakis(iridium);iridium(3+);3-(3-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;1-propan-2-yl-3-(4-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;4-propan-2-yl-2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;3,4,5,6-tetramethylpyridine-2-carboxylic acid?

The canonical SMILES for [3-(1,2-benzoxazol-3-yl)benzene-4-id-1-yl]methanol;tetrakis(iridium);iridium(3+);3-(3-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;1-propan-2-yl-3-(4-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;4-propan-2-yl-2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;3,4,5,6-tetramethylpyridine-2-carboxylic acid is CC(C)c1c[c-]c(N2C=CN(C(C)C)[CH-]2)cc1.CC(C)c1ccnc(-c2ccn[n-]2)c1.Cc1nc(C(=O)O)c(C)c(C)c1C.O=C(O)c1ccccn1.O=[N+]([O-])c1cc[c-]c(-c2nsc3ccccc23)c1.OCc1cc[c-]c(-c2noc3ccccc23)c1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[c-]1cc2c(ccc3ccccc32)cc1-c1noc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1noc2ccccc12.[c-]1ccccc1-c1noc2ccccc12.

What is the InChIKey of [3-(1,2-benzoxazol-3-yl)benzene-4-id-1-yl]methanol;tetrakis(iridium);iridium(3+);3-(3-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;1-propan-2-yl-3-(4-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;4-propan-2-yl-2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;3,4,5,6-tetramethylpyridine-2-carboxylic acid?

The InChIKey is YTDZCYVSGQEXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12NO.C15H20N2.C15H10N.C14H10NO2.C13H7N2O2S.2C13H8NO.C11H12N3.C10H13NO2.C6H5NO2.5Ir/c1-2-6-17-14(5-1)9-10-15-13-16(11-12-18(15)17)21-19-7-3-4-8-20(19)23-22-21;1-12(2)14-5-7-15(8-6-14)17-10-9-16(11-17)13(3)4;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;16-9-10-4-3-5-11(8-10)14-12-6-1-2-7-13(12)17-15-14;16-15(17)10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)18-14-13;2*1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;1-8(2)9-3-5-12-11(7-9)10-4-6-13-14-10;1-5-6(2)8(4)11-9(7(5)3)10(12)13;8-6(9)5-3-1-2-4-7-5;;;;;/h1-10,12-13H;5-7,9-13H,1-4H3;1-7,9-11H;1-4,6-8,16H,9H2;1-3,5-8H;2*1-6,8-9H;3-8H,1-2H3;1-4H3,(H,12,13);1-4H,(H,8,9);;;;;/q-1;-2;6*-1;;;;;;;+3.

What are the key properties of [3-(1,2-benzoxazol-3-yl)benzene-4-id-1-yl]methanol;tetrakis(iridium);iridium(3+);3-(3-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;1-propan-2-yl-3-(4-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;4-propan-2-yl-2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;3,4,5,6-tetramethylpyridine-2-carboxylic acid?

[3-(1,2-benzoxazol-3-yl)benzene-4-id-1-yl]methanol;tetrakis(iridium);iridium(3+);3-(3-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;1-propan-2-yl-3-(4-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;4-propan-2-yl-2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;3,4,5,6-tetramethylpyridine-2-carboxylic acid has a molecular weight of 3044.52 g/mol, XLogP of 31.09, 15 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1,2-benzoxazol-3-yl)benzene-4-id-1-yl]methanol;tetrakis(iridium);iridium(3+);3-(3-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzoxazole);1-phenylisoquinoline;1-propan-2-yl-3-(4-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;4-propan-2-yl-2-pyrazol-2-id-3-ylpyridine;pyridine-2-carboxylic acid;3,4,5,6-tetramethylpyridine-2-carboxylic acid is sourced from PubChem (CID 159108596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).