2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-fluorophenyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylquinoline;4-(4-fluorophenyl)-2-(3-phenylbenzene-6-id-1-yl)quinoline;5-(4-fluorophenyl)-2-phenylquinoline;tetrakis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(iridium)

C138H145F3Ir4N4O8-4 — CID 160744997

About 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-fluorophenyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylquinoline;4-(4-fluorophenyl)-2-(3-phenylbenzene-6-id-1-yl)quinoline;5-(4-fluorophenyl)-2-phenylquinoline;tetrakis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(iridium)

2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-fluorophenyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylquinoline;4-(4-fluorophenyl)-2-(3-phenylbenzene-6-id-1-yl)quinoline;5-(4-fluorophenyl)-2-phenylquinoline;tetrakis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(iridium) (PubChem CID 160744997) has the molecular formula C138H145F3Ir4N4O8-4 and a molecular weight of 2813.56 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-fluorophenyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylquinoline;4-(4-fluorophenyl)-2-(3-phenylbenzene-6-id-1-yl)quinoline;5-(4-fluorophenyl)-2-phenylquinoline;tetrakis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(iridium).

Molecular Properties

• Compound Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-fluorophenyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylquinoline;4-(4-fluorophenyl)-2-(3-phenylbenzene-6-id-1-yl)quinoline;5-(4-fluorophenyl)-2-phenylquinoline;tetrakis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(iridium)
• PubChem CID: 160744997
• Molecular Formula: C138H145F3Ir4N4O8-4
• Molecular Weight: 2813.56 g/mol
• Exact Mass: 2814.96
• IUPAC Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-fluorophenyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylquinoline;4-(4-fluorophenyl)-2-(3-phenylbenzene-6-id-1-yl)quinoline;5-(4-fluorophenyl)-2-phenylquinoline;tetrakis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(iridium)
• SMILES: CC(C)CC(=O)C=C(O)CC(C)C.CC(C)CC(=O)C=C(O)CC(C)C.CC(C)CC(=O)C=C(O)CC(C)C.CC(C)CC(=O)C=C(O)CC(C)C.Cc1[c-]c(-c2cc(-c3ccc(F)cc3)c3ccccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3cc(-c4ccccc4)ccc3n2)cc(C)c1.Fc1ccc(-c2cc(-c3[c-]ccc(-c4ccccc4)c3)nc3ccccc23)cc1.Fc1ccc(-c2cccc3nc(-c4[c-]cccc4)ccc23)cc1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C27H17FN.C23H17FN.C23H18N.C21H13FN.4C11H20O2.4Ir/c28-23-15-13-20(14-16-23)25-18-27(29-26-12-5-4-11-24(25)26)22-10-6-9-21(17-22)19-7-2-1-3-8-19;1-15-11-16(2)13-18(12-15)23-14-21(17-7-9-19(24)10-8-17)20-5-3-4-6-22(20)25-23;1-16-12-17(2)14-21(13-16)23-11-9-20-15-19(8-10-22(20)24-23)18-6-4-3-5-7-18;22-17-11-9-15(10-12-17)18-7-4-8-21-19(18)13-14-20(23-21)16-5-2-1-3-6-16;4*1-8(2)5-10(12)7-11(13)6-9(3)4;;;;/h1-9,11-18H;3-12,14H,1-2H3;3-13,15H,1-2H3;1-5,7-14H;4*7-9,12H,5-6H2,1-4H3;;;;/q4*-1
• InChIKey: PXUOZXLLRAAENE-UHFFFAOYSA-N
• XLogP: 37.14
• TPSA: 200.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2813.56
LogP ≤ 5	37.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-fluorophenyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylquinoline;4-(4-fluorophenyl)-2-(3-phenylbenzene-6-id-1-yl)quinoline;5-(4-fluorophenyl)-2-phenylquinoline;tetrakis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(iridium)?

The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-fluorophenyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylquinoline;4-(4-fluorophenyl)-2-(3-phenylbenzene-6-id-1-yl)quinoline;5-(4-fluorophenyl)-2-phenylquinoline;tetrakis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(iridium) (CID 160744997) is 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-fluorophenyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylquinoline;4-(4-fluorophenyl)-2-(3-phenylbenzene-6-id-1-yl)quinoline;5-(4-fluorophenyl)-2-phenylquinoline;tetrakis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(iridium).

What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-fluorophenyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylquinoline;4-(4-fluorophenyl)-2-(3-phenylbenzene-6-id-1-yl)quinoline;5-(4-fluorophenyl)-2-phenylquinoline;tetrakis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(iridium)?

The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-fluorophenyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylquinoline;4-(4-fluorophenyl)-2-(3-phenylbenzene-6-id-1-yl)quinoline;5-(4-fluorophenyl)-2-phenylquinoline;tetrakis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(iridium) is CC(C)CC(=O)C=C(O)CC(C)C.CC(C)CC(=O)C=C(O)CC(C)C.CC(C)CC(=O)C=C(O)CC(C)C.CC(C)CC(=O)C=C(O)CC(C)C.Cc1[c-]c(-c2cc(-c3ccc(F)cc3)c3ccccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3cc(-c4ccccc4)ccc3n2)cc(C)c1.Fc1ccc(-c2cc(-c3[c-]ccc(-c4ccccc4)c3)nc3ccccc23)cc1.Fc1ccc(-c2cccc3nc(-c4[c-]cccc4)ccc23)cc1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-fluorophenyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylquinoline;4-(4-fluorophenyl)-2-(3-phenylbenzene-6-id-1-yl)quinoline;5-(4-fluorophenyl)-2-phenylquinoline;tetrakis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(iridium)?

The InChIKey is PXUOZXLLRAAENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17FN.C23H17FN.C23H18N.C21H13FN.4C11H20O2.4Ir/c28-23-15-13-20(14-16-23)25-18-27(29-26-12-5-4-11-24(25)26)22-10-6-9-21(17-22)19-7-2-1-3-8-19;1-15-11-16(2)13-18(12-15)23-14-21(17-7-9-19(24)10-8-17)20-5-3-4-6-22(20)25-23;1-16-12-17(2)14-21(13-16)23-11-9-20-15-19(8-10-22(20)24-23)18-6-4-3-5-7-18;22-17-11-9-15(10-12-17)18-7-4-8-21-19(18)13-14-20(23-21)16-5-2-1-3-6-16;4*1-8(2)5-10(12)7-11(13)6-9(3)4;;;;/h1-9,11-18H;3-12,14H,1-2H3;3-13,15H,1-2H3;1-5,7-14H;4*7-9,12H,5-6H2,1-4H3;;;;/q4*-1;;;;;;;;.

What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-fluorophenyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylquinoline;4-(4-fluorophenyl)-2-(3-phenylbenzene-6-id-1-yl)quinoline;5-(4-fluorophenyl)-2-phenylquinoline;tetrakis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(iridium)?

2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-fluorophenyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylquinoline;4-(4-fluorophenyl)-2-(3-phenylbenzene-6-id-1-yl)quinoline;5-(4-fluorophenyl)-2-phenylquinoline;tetrakis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(iridium) has a molecular weight of 2813.56 g/mol, XLogP of 37.14, 29 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-fluorophenyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylquinoline;4-(4-fluorophenyl)-2-(3-phenylbenzene-6-id-1-yl)quinoline;5-(4-fluorophenyl)-2-phenylquinoline;tetrakis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(iridium) is sourced from PubChem (CID 160744997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).