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;hexakis(iridium);tris(3-phenylpyridazine);tetrakis(2-phenylpyridine)

C119H99Cl3Ir6N16O4-10 — CID 157277012

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;hexakis(iridium);tris(3-phenylpyridazine);tetrakis(2-phenylpyridine)

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;hexakis(iridium);tris(3-phenylpyridazine);tetrakis(2-phenylpyridine) (PubChem CID 157277012) has the molecular formula C119H99Cl3Ir6N16O4-10 and a molecular weight of 3076.87 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;hexakis(iridium);tris(3-phenylpyridazine);tetrakis(2-phenylpyridine).

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;hexakis(iridium);tris(3-phenylpyridazine);tetrakis(2-phenylpyridine)
• PubChem CID: 157277012
• Molecular Formula: C119H99Cl3Ir6N16O4-10
• Molecular Weight: 3076.87 g/mol
• Exact Mass: 3078.49
• 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;hexakis(iridium);tris(3-phenylpyridazine);tetrakis(2-phenylpyridine)
• 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.[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
• InChI: InChI=1S/2C12H10ClN2O.4C11H8N.C11H20O2.C10H6ClN2.3C10H7N2.6Ir/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;3*1-2-5-9(6-3-1)10-7-4-8-11-12-10;;;;;;/h2*3,5-7H,1-2H3;4*1-6,8-9H;7,12H,1-6H3;1-4,6-7H;3*1-5,7-8H;;;;;;/q6*-1;;4*-1
• InChIKey: FGBNQZDVPFKEQI-UHFFFAOYSA-N
• XLogP: 27.53
• TPSA: 262.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3076.87
LogP ≤ 5	27.53
H-Bond Donors ≤ 5	1
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 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;hexakis(iridium);tris(3-phenylpyridazine);tetrakis(2-phenylpyridine)?

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;hexakis(iridium);tris(3-phenylpyridazine);tetrakis(2-phenylpyridine) (CID 157277012) 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;hexakis(iridium);tris(3-phenylpyridazine);tetrakis(2-phenylpyridine).

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;hexakis(iridium);tris(3-phenylpyridazine);tetrakis(2-phenylpyridine)?

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;hexakis(iridium);tris(3-phenylpyridazine);tetrakis(2-phenylpyridine) 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.[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.

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;hexakis(iridium);tris(3-phenylpyridazine);tetrakis(2-phenylpyridine)?

The InChIKey is FGBNQZDVPFKEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H10ClN2O.4C11H8N.C11H20O2.C10H6ClN2.3C10H7N2.6Ir/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;3*1-2-5-9(6-3-1)10-7-4-8-11-12-10;;;;;;/h2*3,5-7H,1-2H3;4*1-6,8-9H;7,12H,1-6H3;1-4,6-7H;3*1-5,7-8H;;;;;;/q6*-1;;4*-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;hexakis(iridium);tris(3-phenylpyridazine);tetrakis(2-phenylpyridine)?

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;hexakis(iridium);tris(3-phenylpyridazine);tetrakis(2-phenylpyridine) has a molecular weight of 3076.87 g/mol, XLogP of 27.53, 13 rotatable bonds, 1 hydrogen bond donors, and 20 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;hexakis(iridium);tris(3-phenylpyridazine);tetrakis(2-phenylpyridine) is sourced from PubChem (CID 157277012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).