2-(benzimidazol-1-id-2-yl)-1,3-thiazole;benzoyl(pyridine-2-carbonyl)azanide;pentakis(iridium);phenylperoxysulfanyl(pyridine-2-carbonyl)azanide;2-pyridin-2-ylimidazo[4,5-b]pyridin-3-ide;2-(4,4,5,5-tetramethylimidazol-3-id-2-yl)pyridine

C58H47Ir5N14O5S2-5 — CID 157125479

About 2-(benzimidazol-1-id-2-yl)-1,3-thiazole;benzoyl(pyridine-2-carbonyl)azanide;pentakis(iridium);phenylperoxysulfanyl(pyridine-2-carbonyl)azanide;2-pyridin-2-ylimidazo[4,5-b]pyridin-3-ide;2-(4,4,5,5-tetramethylimidazol-3-id-2-yl)pyridine

2-(benzimidazol-1-id-2-yl)-1,3-thiazole;benzoyl(pyridine-2-carbonyl)azanide;pentakis(iridium);phenylperoxysulfanyl(pyridine-2-carbonyl)azanide;2-pyridin-2-ylimidazo[4,5-b]pyridin-3-ide;2-(4,4,5,5-tetramethylimidazol-3-id-2-yl)pyridine (PubChem CID 157125479) has the molecular formula C58H47Ir5N14O5S2-5 and a molecular weight of 2045.33 g/mol. Its IUPAC name is 2-(benzimidazol-1-id-2-yl)-1,3-thiazole;benzoyl(pyridine-2-carbonyl)azanide;pentakis(iridium);phenylperoxysulfanyl(pyridine-2-carbonyl)azanide;2-pyridin-2-ylimidazo[4,5-b]pyridin-3-ide;2-(4,4,5,5-tetramethylimidazol-3-id-2-yl)pyridine.

Molecular Properties

• Compound Name: 2-(benzimidazol-1-id-2-yl)-1,3-thiazole;benzoyl(pyridine-2-carbonyl)azanide;pentakis(iridium);phenylperoxysulfanyl(pyridine-2-carbonyl)azanide;2-pyridin-2-ylimidazo[4,5-b]pyridin-3-ide;2-(4,4,5,5-tetramethylimidazol-3-id-2-yl)pyridine
• PubChem CID: 157125479
• Molecular Formula: C58H47Ir5N14O5S2-5
• Molecular Weight: 2045.33 g/mol
• Exact Mass: 2048.15
• IUPAC Name: 2-(benzimidazol-1-id-2-yl)-1,3-thiazole;benzoyl(pyridine-2-carbonyl)azanide;pentakis(iridium);phenylperoxysulfanyl(pyridine-2-carbonyl)azanide;2-pyridin-2-ylimidazo[4,5-b]pyridin-3-ide;2-(4,4,5,5-tetramethylimidazol-3-id-2-yl)pyridine
• SMILES: CC1(C)N=C(c2ccccn2)[N-]C1(C)C.O=C([N-]C(=O)c1ccccn1)c1ccccc1.O=C([N-]SOOc1ccccc1)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].c1ccc(-c2nc3cccnc3[n-]2)nc1.c1ccc2[n-]c(-c3nccs3)nc2c1
• InChI: InChI=1S/C13H10N2O2.C12H16N3.C12H10N2O3S.C11H7N4.C10H6N3S.5Ir/c16-12(10-6-2-1-3-7-10)15-13(17)11-8-4-5-9-14-11;1-11(2)12(3,4)15-10(14-11)9-7-5-6-8-13-9;15-12(11-8-4-5-9-13-11)14-18-17-16-10-6-2-1-3-7-10;1-2-6-12-8(4-1)11-14-9-5-3-7-13-10(9)15-11;1-2-4-8-7(3-1)12-9(13-8)10-11-5-6-14-10;;;;;/h1-9H,(H,15,16,17);5-8H,1-4H3;1-9H,(H,14,15);1-7H;1-6H;;;;;/q;-1;;2*-1;;;;;/p-2
• InChIKey: JTJFGQJIDRBEEJ-UHFFFAOYSA-L
• XLogP: 12.33
• TPSA: 255.65 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2045.33
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-id-2-yl)-1,3-thiazole;benzoyl(pyridine-2-carbonyl)azanide;pentakis(iridium);phenylperoxysulfanyl(pyridine-2-carbonyl)azanide;2-pyridin-2-ylimidazo[4,5-b]pyridin-3-ide;2-(4,4,5,5-tetramethylimidazol-3-id-2-yl)pyridine?

The IUPAC name of 2-(benzimidazol-1-id-2-yl)-1,3-thiazole;benzoyl(pyridine-2-carbonyl)azanide;pentakis(iridium);phenylperoxysulfanyl(pyridine-2-carbonyl)azanide;2-pyridin-2-ylimidazo[4,5-b]pyridin-3-ide;2-(4,4,5,5-tetramethylimidazol-3-id-2-yl)pyridine (CID 157125479) is 2-(benzimidazol-1-id-2-yl)-1,3-thiazole;benzoyl(pyridine-2-carbonyl)azanide;pentakis(iridium);phenylperoxysulfanyl(pyridine-2-carbonyl)azanide;2-pyridin-2-ylimidazo[4,5-b]pyridin-3-ide;2-(4,4,5,5-tetramethylimidazol-3-id-2-yl)pyridine.

What is the SMILES notation for 2-(benzimidazol-1-id-2-yl)-1,3-thiazole;benzoyl(pyridine-2-carbonyl)azanide;pentakis(iridium);phenylperoxysulfanyl(pyridine-2-carbonyl)azanide;2-pyridin-2-ylimidazo[4,5-b]pyridin-3-ide;2-(4,4,5,5-tetramethylimidazol-3-id-2-yl)pyridine?

The canonical SMILES for 2-(benzimidazol-1-id-2-yl)-1,3-thiazole;benzoyl(pyridine-2-carbonyl)azanide;pentakis(iridium);phenylperoxysulfanyl(pyridine-2-carbonyl)azanide;2-pyridin-2-ylimidazo[4,5-b]pyridin-3-ide;2-(4,4,5,5-tetramethylimidazol-3-id-2-yl)pyridine is CC1(C)N=C(c2ccccn2)[N-]C1(C)C.O=C([N-]C(=O)c1ccccn1)c1ccccc1.O=C([N-]SOOc1ccccc1)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].c1ccc(-c2nc3cccnc3[n-]2)nc1.c1ccc2[n-]c(-c3nccs3)nc2c1.

What is the InChIKey of 2-(benzimidazol-1-id-2-yl)-1,3-thiazole;benzoyl(pyridine-2-carbonyl)azanide;pentakis(iridium);phenylperoxysulfanyl(pyridine-2-carbonyl)azanide;2-pyridin-2-ylimidazo[4,5-b]pyridin-3-ide;2-(4,4,5,5-tetramethylimidazol-3-id-2-yl)pyridine?

The InChIKey is JTJFGQJIDRBEEJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H10N2O2.C12H16N3.C12H10N2O3S.C11H7N4.C10H6N3S.5Ir/c16-12(10-6-2-1-3-7-10)15-13(17)11-8-4-5-9-14-11;1-11(2)12(3,4)15-10(14-11)9-7-5-6-8-13-9;15-12(11-8-4-5-9-13-11)14-18-17-16-10-6-2-1-3-7-10;1-2-6-12-8(4-1)11-14-9-5-3-7-13-10(9)15-11;1-2-4-8-7(3-1)12-9(13-8)10-11-5-6-14-10;;;;;/h1-9H,(H,15,16,17);5-8H,1-4H3;1-9H,(H,14,15);1-7H;1-6H;;;;;/q;-1;;2*-1;;;;;/p-2.

What are the key properties of 2-(benzimidazol-1-id-2-yl)-1,3-thiazole;benzoyl(pyridine-2-carbonyl)azanide;pentakis(iridium);phenylperoxysulfanyl(pyridine-2-carbonyl)azanide;2-pyridin-2-ylimidazo[4,5-b]pyridin-3-ide;2-(4,4,5,5-tetramethylimidazol-3-id-2-yl)pyridine?

2-(benzimidazol-1-id-2-yl)-1,3-thiazole;benzoyl(pyridine-2-carbonyl)azanide;pentakis(iridium);phenylperoxysulfanyl(pyridine-2-carbonyl)azanide;2-pyridin-2-ylimidazo[4,5-b]pyridin-3-ide;2-(4,4,5,5-tetramethylimidazol-3-id-2-yl)pyridine has a molecular weight of 2045.33 g/mol, XLogP of 12.33, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzimidazol-1-id-2-yl)-1,3-thiazole;benzoyl(pyridine-2-carbonyl)azanide;pentakis(iridium);phenylperoxysulfanyl(pyridine-2-carbonyl)azanide;2-pyridin-2-ylimidazo[4,5-b]pyridin-3-ide;2-(4,4,5,5-tetramethylimidazol-3-id-2-yl)pyridine is sourced from PubChem (CID 157125479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).