4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);phenylbenzene;hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid

C99H75Ir6N16O6-6 — CID 162234710

About 4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);phenylbenzene;hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid

4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);phenylbenzene;hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid (PubChem CID 162234710) has the molecular formula C99H75Ir6N16O6-6 and a molecular weight of 2738.10 g/mol. Its IUPAC name is 4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);phenylbenzene;hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);phenylbenzene;hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid
• PubChem CID: 162234710
• Molecular Formula: C99H75Ir6N16O6-6
• Molecular Weight: 2738.10 g/mol
• Exact Mass: 2741.39
• IUPAC Name: 4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);phenylbenzene;hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid
• SMILES: CC(=O)C=C(C)O.O=C(O)c1ccccn1.O=C(O)c1cnccn1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1[c-]cccc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1
• InChI: InChI=1S/C12H8.C11H8N.6C10H7N2.C6H5NO2.C5H4N2O2.C5H8O2.6Ir/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;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;1-4(6)3-5(2)7;;;;;;/h1-7,9H;1-6,8-9H;6*1-5,7-8H;1-4H,(H,8,9);1-3H,(H,8,9);3,6H,1-2H3;;;;;;/q-2;7*-1;;;;;;;;;+3
• InChIKey: LZYKAOZXNNCSTF-UHFFFAOYSA-N
• XLogP: 19.14
• TPSA: 318.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2738.10
LogP ≤ 5	19.14
H-Bond Donors ≤ 5	3
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 4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);phenylbenzene;hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid?

The IUPAC name of 4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);phenylbenzene;hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid (CID 162234710) is 4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);phenylbenzene;hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid.

What is the SMILES notation for 4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);phenylbenzene;hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid?

The canonical SMILES for 4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);phenylbenzene;hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid is CC(=O)C=C(C)O.O=C(O)c1ccccn1.O=C(O)c1cnccn1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1[c-]cccc1.[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 4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);phenylbenzene;hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid?

The InChIKey is LZYKAOZXNNCSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8.C11H8N.6C10H7N2.C6H5NO2.C5H4N2O2.C5H8O2.6Ir/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;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;1-4(6)3-5(2)7;;;;;;/h1-7,9H;1-6,8-9H;6*1-5,7-8H;1-4H,(H,8,9);1-3H,(H,8,9);3,6H,1-2H3;;;;;;/q-2;7*-1;;;;;;;;;+3.

What are the key properties of 4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);phenylbenzene;hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid?

4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);phenylbenzene;hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid has a molecular weight of 2738.10 g/mol, XLogP of 19.14, 11 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxypent-3-en-2-one;pentakis(iridium);iridium(3+);phenylbenzene;hexakis(3-phenylpyridazine);2-phenylpyridine;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid is sourced from PubChem (CID 162234710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).