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

C134H110Cl3Ir7N20O6-11 — CID 160509547

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

bis(3-chloro-6-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine);3-chloro-6-phenylpyridazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);tetrakis(3-phenylpyridazine);tetrakis(2-phenylpyridine);pyrazine-2-carboxylic acid (PubChem CID 160509547) has the molecular formula C134H110Cl3Ir7N20O6-11 and a molecular weight of 3548.37 g/mol. Its IUPAC name is bis(3-chloro-6-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine);3-chloro-6-phenylpyridazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);tetrakis(3-phenylpyridazine);tetrakis(2-phenylpyridine);pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: bis(3-chloro-6-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine);3-chloro-6-phenylpyridazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);tetrakis(3-phenylpyridazine);tetrakis(2-phenylpyridine);pyrazine-2-carboxylic acid
• PubChem CID: 160509547
• Molecular Formula: C134H110Cl3Ir7N20O6-11
• Molecular Weight: 3548.37 g/mol
• Exact Mass: 3550.54
• IUPAC Name: bis(3-chloro-6-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine);3-chloro-6-phenylpyridazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);tetrakis(3-phenylpyridazine);tetrakis(2-phenylpyridine);pyrazine-2-carboxylic acid
• SMILES: 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)c1cnccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1.[c-]1ccccc1-c1cccnn1
• InChI: InChI=1S/2C12H10ClN2O.4C11H8N.C11H20O2.C10H6ClN2.4C10H7N2.C5H4N2O2.7Ir/c2*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;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;4*1-2-5-9(6-3-1)10-7-4-8-11-12-10;8-5(9)4-3-6-1-2-7-4;;;;;;;/h2*3,5-7H,1-2H3;4*1-6,8-9H;7,12H,1-6H3;1-4,6-7H;4*1-5,7-8H;1-3H,(H,8,9);;;;;;;/q6*-1;;5*-1
• InChIKey: KRLRHBWWQPSBMT-UHFFFAOYSA-N
• XLogP: 29.64
• TPSA: 350.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3548.37
LogP ≤ 5	29.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

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

The IUPAC name of bis(3-chloro-6-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine);3-chloro-6-phenylpyridazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);tetrakis(3-phenylpyridazine);tetrakis(2-phenylpyridine);pyrazine-2-carboxylic acid (CID 160509547) is bis(3-chloro-6-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine);3-chloro-6-phenylpyridazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);tetrakis(3-phenylpyridazine);tetrakis(2-phenylpyridine);pyrazine-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;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);tetrakis(3-phenylpyridazine);tetrakis(2-phenylpyridine);pyrazine-2-carboxylic acid?

The canonical SMILES for bis(3-chloro-6-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine);3-chloro-6-phenylpyridazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);tetrakis(3-phenylpyridazine);tetrakis(2-phenylpyridine);pyrazine-2-carboxylic acid is 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)c1cnccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[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;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);tetrakis(3-phenylpyridazine);tetrakis(2-phenylpyridine);pyrazine-2-carboxylic acid?

The InChIKey is KRLRHBWWQPSBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H10ClN2O.4C11H8N.C11H20O2.C10H6ClN2.4C10H7N2.C5H4N2O2.7Ir/c2*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;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;4*1-2-5-9(6-3-1)10-7-4-8-11-12-10;8-5(9)4-3-6-1-2-7-4;;;;;;;/h2*3,5-7H,1-2H3;4*1-6,8-9H;7,12H,1-6H3;1-4,6-7H;4*1-5,7-8H;1-3H,(H,8,9);;;;;;;/q6*-1;;5*-1;;;;;;;;.

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

bis(3-chloro-6-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine);3-chloro-6-phenylpyridazine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);tetrakis(3-phenylpyridazine);tetrakis(2-phenylpyridine);pyrazine-2-carboxylic acid has a molecular weight of 3548.37 g/mol, XLogP of 29.64, 15 rotatable bonds, 2 hydrogen bond donors, and 25 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;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);tetrakis(3-phenylpyridazine);tetrakis(2-phenylpyridine);pyrazine-2-carboxylic acid is sourced from PubChem (CID 160509547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).