3-chloro-6-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine;3-chloro-6-phenylpyridazine;2-(2H-fluoranthen-2-id-3-yl)pyridine;bis(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);decakis(iridium);heptakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid

C189H166Cl2Ir10N25O13-13 — CID 162185759

About 3-chloro-6-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine;3-chloro-6-phenylpyridazine;2-(2H-fluoranthen-2-id-3-yl)pyridine;bis(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);decakis(iridium);heptakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid

3-chloro-6-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine;3-chloro-6-phenylpyridazine;2-(2H-fluoranthen-2-id-3-yl)pyridine;bis(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);decakis(iridium);heptakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid (PubChem CID 162185759) has the molecular formula C189H166Cl2Ir10N25O13-13 and a molecular weight of 4988.65 g/mol. Its IUPAC name is 3-chloro-6-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine;3-chloro-6-phenylpyridazine;2-(2H-fluoranthen-2-id-3-yl)pyridine;bis(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);decakis(iridium);heptakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-chloro-6-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine;3-chloro-6-phenylpyridazine;2-(2H-fluoranthen-2-id-3-yl)pyridine;bis(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);decakis(iridium);heptakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid
• PubChem CID: 162185759
• Molecular Formula: C189H166Cl2Ir10N25O13-13
• Molecular Weight: 4988.65 g/mol
• Exact Mass: 4992.88
• IUPAC Name: 3-chloro-6-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine;3-chloro-6-phenylpyridazine;2-(2H-fluoranthen-2-id-3-yl)pyridine;bis(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);decakis(iridium);heptakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.COc1cc[c-]c(-c2cc(C)c(Cl)nn2)c1.Clc1ccc(-c2[c-]cccc2)nn1.O=C(O)c1ccccn1.O=C(O)c1cnccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2c3c(cccc3c1-c1ccccn1)-c1ccccc1-2.[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.[c-]1ccccc1-c1cccnn1
• InChI: InChI=1S/C21H12N.C12H10ClN2O.3C11H8N.2C11H20O2.C10H6ClN2.7C10H7N2.C6H5NO2.C5H4N2O2.2C5H8O2.10Ir/c1-2-7-15-14(6-1)17-8-5-9-18-16(11-12-19(15)21(17)18)20-10-3-4-13-22-20;1-8-6-11(14-15-12(8)13)9-4-3-5-10(7-9)16-2;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*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;7*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;2*1-4(6)3-5(2)7;;;;;;;;;;/h1-10,12-13H;3,5-7H,1-2H3;3*1-6,8-9H;2*7,12H,1-6H3;1-4,6-7H;7*1-5,7-8H;1-4H,(H,8,9);1-3H,(H,8,9);2*3,6H,1-2H3;;;;;;;;;;/q5*-1;;;8*-1
• InChIKey: VKBFYJWHDMXVBU-UHFFFAOYSA-N
• XLogP: 41.30
• TPSA: 555.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 20
• Heavy Atoms: 239
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4988.65
LogP ≤ 5	41.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

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-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine;3-chloro-6-phenylpyridazine;2-(2H-fluoranthen-2-id-3-yl)pyridine;bis(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);decakis(iridium);heptakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid?

The IUPAC name of 3-chloro-6-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine;3-chloro-6-phenylpyridazine;2-(2H-fluoranthen-2-id-3-yl)pyridine;bis(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);decakis(iridium);heptakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid (CID 162185759) is 3-chloro-6-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine;3-chloro-6-phenylpyridazine;2-(2H-fluoranthen-2-id-3-yl)pyridine;bis(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);decakis(iridium);heptakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid.

What is the SMILES notation for 3-chloro-6-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine;3-chloro-6-phenylpyridazine;2-(2H-fluoranthen-2-id-3-yl)pyridine;bis(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);decakis(iridium);heptakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid?

The canonical SMILES for 3-chloro-6-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine;3-chloro-6-phenylpyridazine;2-(2H-fluoranthen-2-id-3-yl)pyridine;bis(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);decakis(iridium);heptakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.COc1cc[c-]c(-c2cc(C)c(Cl)nn2)c1.Clc1ccc(-c2[c-]cccc2)nn1.O=C(O)c1ccccn1.O=C(O)c1cnccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2c3c(cccc3c1-c1ccccn1)-c1ccccc1-2.[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.[c-]1ccccc1-c1cccnn1.

What is the InChIKey of 3-chloro-6-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine;3-chloro-6-phenylpyridazine;2-(2H-fluoranthen-2-id-3-yl)pyridine;bis(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);decakis(iridium);heptakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid?

The InChIKey is VKBFYJWHDMXVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N.C12H10ClN2O.3C11H8N.2C11H20O2.C10H6ClN2.7C10H7N2.C6H5NO2.C5H4N2O2.2C5H8O2.10Ir/c1-2-7-15-14(6-1)17-8-5-9-18-16(11-12-19(15)21(17)18)20-10-3-4-13-22-20;1-8-6-11(14-15-12(8)13)9-4-3-5-10(7-9)16-2;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*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;7*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;2*1-4(6)3-5(2)7;;;;;;;;;;/h1-10,12-13H;3,5-7H,1-2H3;3*1-6,8-9H;2*7,12H,1-6H3;1-4,6-7H;7*1-5,7-8H;1-4H,(H,8,9);1-3H,(H,8,9);2*3,6H,1-2H3;;;;;;;;;;/q5*-1;;;8*-1;;;;;;;;;;;;;;.

What are the key properties of 3-chloro-6-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine;3-chloro-6-phenylpyridazine;2-(2H-fluoranthen-2-id-3-yl)pyridine;bis(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);decakis(iridium);heptakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid?

3-chloro-6-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine;3-chloro-6-phenylpyridazine;2-(2H-fluoranthen-2-id-3-yl)pyridine;bis(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);decakis(iridium);heptakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid has a molecular weight of 4988.65 g/mol, XLogP of 41.30, 20 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-6-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine;3-chloro-6-phenylpyridazine;2-(2H-fluoranthen-2-id-3-yl)pyridine;bis(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);decakis(iridium);heptakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid is sourced from PubChem (CID 162185759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).