bis(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);undecakis(iridium);heptakis(3-phenylpyridazine);tetrakis(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid

C212H184Cl3Ir11N28O14-15 — CID 158427019

About bis(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);undecakis(iridium);heptakis(3-phenylpyridazine);tetrakis(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid

bis(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);undecakis(iridium);heptakis(3-phenylpyridazine);tetrakis(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid (PubChem CID 158427019) has the molecular formula C212H184Cl3Ir11N28O14-15 and a molecular weight of 5568.73 g/mol. Its IUPAC name is bis(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);undecakis(iridium);heptakis(3-phenylpyridazine);tetrakis(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: bis(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);undecakis(iridium);heptakis(3-phenylpyridazine);tetrakis(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid
• PubChem CID: 158427019
• Molecular Formula: C212H184Cl3Ir11N28O14-15
• Molecular Weight: 5568.73 g/mol
• Exact Mass: 5572.96
• IUPAC Name: bis(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);undecakis(iridium);heptakis(3-phenylpyridazine);tetrakis(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.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].[Ir].[c-]1cc2c3c(cccc3c1-c1ccccn1)-c1ccccc1-2.[c-]1ccccc1-c1ccccn1.[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.2C12H10ClN2O.4C11H8N.2C11H20O2.C10H6ClN2.7C10H7N2.C6H5NO2.C5H4N2O2.2C5H8O2.11Ir/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;2*1-8-6-11(14-15-12(8)13)9-4-3-5-10(7-9)16-2;4*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;2*3,5-7H,1-2H3;4*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;;;;;;;;;;;/q7*-1;;;8*-1
• InChIKey: DMLTYOHSIKSJPX-UHFFFAOYSA-N
• XLogP: 46.76
• TPSA: 603.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 40
• Rotatable Bonds: 23
• Heavy Atoms: 268
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5568.73
LogP ≤ 5	46.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of bis(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);undecakis(iridium);heptakis(3-phenylpyridazine);tetrakis(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid?

The IUPAC name of bis(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);undecakis(iridium);heptakis(3-phenylpyridazine);tetrakis(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid (CID 158427019) is bis(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);undecakis(iridium);heptakis(3-phenylpyridazine);tetrakis(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid.

What is the SMILES notation for bis(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);undecakis(iridium);heptakis(3-phenylpyridazine);tetrakis(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid?

The canonical SMILES for bis(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);undecakis(iridium);heptakis(3-phenylpyridazine);tetrakis(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.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].[Ir].[c-]1cc2c3c(cccc3c1-c1ccccn1)-c1ccccc1-2.[c-]1ccccc1-c1ccccn1.[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 bis(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);undecakis(iridium);heptakis(3-phenylpyridazine);tetrakis(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid?

The InChIKey is DMLTYOHSIKSJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N.2C12H10ClN2O.4C11H8N.2C11H20O2.C10H6ClN2.7C10H7N2.C6H5NO2.C5H4N2O2.2C5H8O2.11Ir/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;2*1-8-6-11(14-15-12(8)13)9-4-3-5-10(7-9)16-2;4*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;2*3,5-7H,1-2H3;4*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;;;;;;;;;;;/q7*-1;;;8*-1;;;;;;;;;;;;;;;.

What are the key properties of bis(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);undecakis(iridium);heptakis(3-phenylpyridazine);tetrakis(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid?

bis(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);undecakis(iridium);heptakis(3-phenylpyridazine);tetrakis(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid has a molecular weight of 5568.73 g/mol, XLogP of 46.76, 23 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for bis(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);undecakis(iridium);heptakis(3-phenylpyridazine);tetrakis(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid is sourced from PubChem (CID 158427019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).