3-chloro-6-phenylpyridazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);hexakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid

C125H101ClIr7N20O6-10 — CID 159000162

About 3-chloro-6-phenylpyridazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);hexakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid

3-chloro-6-phenylpyridazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);hexakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid (PubChem CID 159000162) has the molecular formula C125H101ClIr7N20O6-10 and a molecular weight of 3360.29 g/mol. Its IUPAC name is 3-chloro-6-phenylpyridazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);hexakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-chloro-6-phenylpyridazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);hexakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid
• PubChem CID: 159000162
• Molecular Formula: C125H101ClIr7N20O6-10
• Molecular Weight: 3360.29 g/mol
• Exact Mass: 3363.54
• IUPAC Name: 3-chloro-6-phenylpyridazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);hexakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid
• SMILES: CC(C)(C)C(=O)C=C(O)C(C)(C)C.Clc1ccc(-c2[c-]cccc2)nn1.O=C(O)c1ccccn1.O=C(O)c1cnccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1
• InChI: InChI=1S/3C11H8N.C11H20O2.C10H6ClN2.6C10H7N2.C6H5NO2.C5H4N2O2.7Ir/c3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;6*1-2-5-9(6-3-1)10-7-4-8-11-12-10;8-6(9)5-3-1-2-4-7-5;8-5(9)4-3-6-1-2-7-4;;;;;;;/h3*1-6,8-9H;7,12H,1-6H3;1-4,6-7H;6*1-5,7-8H;1-4H,(H,8,9);1-3H,(H,8,9);;;;;;;/q3*-1;;7*-1
• InChIKey: KZNNMVDVFFUTDB-UHFFFAOYSA-N
• XLogP: 25.93
• TPSA: 369.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3360.29
LogP ≤ 5	25.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

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-chloro-6-phenylpyridazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);hexakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid?

The IUPAC name of 3-chloro-6-phenylpyridazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);hexakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid (CID 159000162) is 3-chloro-6-phenylpyridazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);hexakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid.

What is the SMILES notation for 3-chloro-6-phenylpyridazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);hexakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid?

The canonical SMILES for 3-chloro-6-phenylpyridazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);hexakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid is CC(C)(C)C(=O)C=C(O)C(C)(C)C.Clc1ccc(-c2[c-]cccc2)nn1.O=C(O)c1ccccn1.O=C(O)c1cnccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.

What is the InChIKey of 3-chloro-6-phenylpyridazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);hexakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid?

The InChIKey is KZNNMVDVFFUTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H8N.C11H20O2.C10H6ClN2.6C10H7N2.C6H5NO2.C5H4N2O2.7Ir/c3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;6*1-2-5-9(6-3-1)10-7-4-8-11-12-10;8-6(9)5-3-1-2-4-7-5;8-5(9)4-3-6-1-2-7-4;;;;;;;/h3*1-6,8-9H;7,12H,1-6H3;1-4,6-7H;6*1-5,7-8H;1-4H,(H,8,9);1-3H,(H,8,9);;;;;;;/q3*-1;;7*-1;;;;;;;;;.

What are the key properties of 3-chloro-6-phenylpyridazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);hexakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid?

3-chloro-6-phenylpyridazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);hexakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid has a molecular weight of 3360.29 g/mol, XLogP of 25.93, 13 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-6-phenylpyridazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);hexakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid is sourced from PubChem (CID 159000162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).