tris(2-(3,5-dimethylbenzene-6-id-1-yl)-6-(4-methylphenyl)-4-(2-methylpropyl)quinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);5-phenyl-2-phenylpyridine;2-phenylpyridine

C139H152Ir4N5O6-5 — CID 157492358

About tris(2-(3,5-dimethylbenzene-6-id-1-yl)-6-(4-methylphenyl)-4-(2-methylpropyl)quinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);5-phenyl-2-phenylpyridine;2-phenylpyridine

tris(2-(3,5-dimethylbenzene-6-id-1-yl)-6-(4-methylphenyl)-4-(2-methylpropyl)quinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);5-phenyl-2-phenylpyridine;2-phenylpyridine (PubChem CID 157492358) has the molecular formula C139H152Ir4N5O6-5 and a molecular weight of 2757.64 g/mol. Its IUPAC name is tris(2-(3,5-dimethylbenzene-6-id-1-yl)-6-(4-methylphenyl)-4-(2-methylpropyl)quinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);5-phenyl-2-phenylpyridine;2-phenylpyridine.

Molecular Properties

• Compound Name: tris(2-(3,5-dimethylbenzene-6-id-1-yl)-6-(4-methylphenyl)-4-(2-methylpropyl)quinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);5-phenyl-2-phenylpyridine;2-phenylpyridine
• PubChem CID: 157492358
• Molecular Formula: C139H152Ir4N5O6-5
• Molecular Weight: 2757.64 g/mol
• Exact Mass: 2759.03
• IUPAC Name: tris(2-(3,5-dimethylbenzene-6-id-1-yl)-6-(4-methylphenyl)-4-(2-methylpropyl)quinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);5-phenyl-2-phenylpyridine;2-phenylpyridine
• SMILES: CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)CC(=O)C=C(O)CC(C)C.Cc1[c-]c(-c2cc(CC(C)C)c3cc(-c4ccc(C)cc4)ccc3n2)cc(C)c1.Cc1[c-]c(-c2cc(CC(C)C)c3cc(-c4ccc(C)cc4)ccc3n2)cc(C)c1.Cc1[c-]c(-c2cc(CC(C)C)c3cc(-c4ccc(C)cc4)ccc3n2)cc(C)c1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/3C28H28N.C17H12N.C11H8N.2C11H20O2.C5H8O2.4Ir/c3*1-18(2)12-24-17-28(25-14-20(4)13-21(5)15-25)29-27-11-10-23(16-26(24)27)22-8-6-19(3)7-9-22;1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;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;1-8(2)5-10(12)7-11(13)6-9(3)4;1-4(6)3-5(2)7;;;;/h3*6-11,13-14,16-18H,12H2,1-5H3;1-9,11-13H;1-6,8-9H;7,12H,1-6H3;7-9,12H,5-6H2,1-4H3;3,6H,1-2H3;;;;/q5*-1
• InChIKey: LBTFAWULLPJMJE-UHFFFAOYSA-N
• XLogP: 36.45
• TPSA: 176.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2757.64
LogP ≤ 5	36.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 tris(2-(3,5-dimethylbenzene-6-id-1-yl)-6-(4-methylphenyl)-4-(2-methylpropyl)quinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);5-phenyl-2-phenylpyridine;2-phenylpyridine?

The IUPAC name of tris(2-(3,5-dimethylbenzene-6-id-1-yl)-6-(4-methylphenyl)-4-(2-methylpropyl)quinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);5-phenyl-2-phenylpyridine;2-phenylpyridine (CID 157492358) is tris(2-(3,5-dimethylbenzene-6-id-1-yl)-6-(4-methylphenyl)-4-(2-methylpropyl)quinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);5-phenyl-2-phenylpyridine;2-phenylpyridine.

What is the SMILES notation for tris(2-(3,5-dimethylbenzene-6-id-1-yl)-6-(4-methylphenyl)-4-(2-methylpropyl)quinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);5-phenyl-2-phenylpyridine;2-phenylpyridine?

The canonical SMILES for tris(2-(3,5-dimethylbenzene-6-id-1-yl)-6-(4-methylphenyl)-4-(2-methylpropyl)quinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);5-phenyl-2-phenylpyridine;2-phenylpyridine is CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)CC(=O)C=C(O)CC(C)C.Cc1[c-]c(-c2cc(CC(C)C)c3cc(-c4ccc(C)cc4)ccc3n2)cc(C)c1.Cc1[c-]c(-c2cc(CC(C)C)c3cc(-c4ccc(C)cc4)ccc3n2)cc(C)c1.Cc1[c-]c(-c2cc(CC(C)C)c3cc(-c4ccc(C)cc4)ccc3n2)cc(C)c1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of tris(2-(3,5-dimethylbenzene-6-id-1-yl)-6-(4-methylphenyl)-4-(2-methylpropyl)quinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);5-phenyl-2-phenylpyridine;2-phenylpyridine?

The InChIKey is LBTFAWULLPJMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C28H28N.C17H12N.C11H8N.2C11H20O2.C5H8O2.4Ir/c3*1-18(2)12-24-17-28(25-14-20(4)13-21(5)15-25)29-27-11-10-23(16-26(24)27)22-8-6-19(3)7-9-22;1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;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;1-8(2)5-10(12)7-11(13)6-9(3)4;1-4(6)3-5(2)7;;;;/h3*6-11,13-14,16-18H,12H2,1-5H3;1-9,11-13H;1-6,8-9H;7,12H,1-6H3;7-9,12H,5-6H2,1-4H3;3,6H,1-2H3;;;;/q5*-1;;;;;;;.

What are the key properties of tris(2-(3,5-dimethylbenzene-6-id-1-yl)-6-(4-methylphenyl)-4-(2-methylpropyl)quinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);5-phenyl-2-phenylpyridine;2-phenylpyridine?

tris(2-(3,5-dimethylbenzene-6-id-1-yl)-6-(4-methylphenyl)-4-(2-methylpropyl)quinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);5-phenyl-2-phenylpyridine;2-phenylpyridine has a molecular weight of 2757.64 g/mol, XLogP of 36.45, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-(3,5-dimethylbenzene-6-id-1-yl)-6-(4-methylphenyl)-4-(2-methylpropyl)quinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);5-phenyl-2-phenylpyridine;2-phenylpyridine is sourced from PubChem (CID 157492358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).