5-ethenyl-1-(3-methylphenyl)isoquinolin-2-ium;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);bis(4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium);4-(6-phenyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;bis(4-(6-phenyl-2-pyridinyl)benzo[f]isoquinolin-3-ium);1,1,1-trifluoro-4-hydroxypent-3-en-2-one

C228H180F3Ir4N12O8+ — CID 162137231

About 5-ethenyl-1-(3-methylphenyl)isoquinolin-2-ium;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);bis(4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium);4-(6-phenyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;bis(4-(6-phenyl-2-pyridinyl)benzo[f]isoquinolin-3-ium);1,1,1-trifluoro-4-hydroxypent-3-en-2-one

5-ethenyl-1-(3-methylphenyl)isoquinolin-2-ium;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);bis(4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium);4-(6-phenyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;bis(4-(6-phenyl-2-pyridinyl)benzo[f]isoquinolin-3-ium);1,1,1-trifluoro-4-hydroxypent-3-en-2-one (PubChem CID 162137231) has the molecular formula C228H180F3Ir4N12O8+ and a molecular weight of 4041.89 g/mol. Its IUPAC name is 5-ethenyl-1-(3-methylphenyl)isoquinolin-2-ium;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);bis(4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium);4-(6-phenyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;bis(4-(6-phenyl-2-pyridinyl)benzo[f]isoquinolin-3-ium);1,1,1-trifluoro-4-hydroxypent-3-en-2-one.

Molecular Properties

• Compound Name: 5-ethenyl-1-(3-methylphenyl)isoquinolin-2-ium;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);bis(4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium);4-(6-phenyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;bis(4-(6-phenyl-2-pyridinyl)benzo[f]isoquinolin-3-ium);1,1,1-trifluoro-4-hydroxypent-3-en-2-one
• PubChem CID: 162137231
• Molecular Formula: C228H180F3Ir4N12O8+
• Molecular Weight: 4041.89 g/mol
• Exact Mass: 4042.25
• IUPAC Name: 5-ethenyl-1-(3-methylphenyl)isoquinolin-2-ium;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);bis(4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium);4-(6-phenyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;bis(4-(6-phenyl-2-pyridinyl)benzo[f]isoquinolin-3-ium);1,1,1-trifluoro-4-hydroxypent-3-en-2-one
• SMILES: C=Cc1cccc2c(-c3cccc(C)c3)[nH+]ccc12.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(O)=CC(=O)C(F)(F)F.Cc1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2c1ccc1ccccc12.[c-]1cc2ccccc2cc1-c1nccc2c1ccc1ccccc12.[c-]1ccc(-c2ccccc2)nc1-c1nccc2c1ccc1ccccc12.c1ccc(-c2cccc(-c3[nH+]ccc4c3ccc3ccccc34)n2)cc1.c1ccc(-c2cccc(-c3[nH+]ccc4c3ccc3ccccc34)n2)cc1.c1ccc2cc(-c3[nH+]ccc4c3ccc3ccccc34)ccc2c1.c1ccc2cc(-c3[nH+]ccc4c3ccc3ccccc34)ccc2c1
• InChI: InChI=1S/2C24H16N2.C24H15N2.2C23H15N.2C23H14N.C20H14N.C18H15N.C11H20O2.C5H5F3O2.2C5H8O2.4Ir/c3*1-2-8-18(9-3-1)22-11-6-12-23(26-22)24-21-14-13-17-7-4-5-10-19(17)20(21)15-16-25-24;4*1-2-7-18-15-19(10-9-16(18)5-1)23-22-12-11-17-6-3-4-8-20(17)21(22)13-14-24-23;1-14-5-4-7-16(13-14)20-19-10-9-15-6-2-3-8-17(15)18(19)11-12-21-20;1-3-14-7-5-9-17-16(14)10-11-19-18(17)15-8-4-6-13(2)12-15;1-10(2,3)8(12)7-9(13)11(4,5)6;1-3(9)2-4(10)5(6,7)8;2*1-4(6)3-5(2)7;;;;/h2*1-16H;1-11,13-16H;2*1-15H;2*1-9,11-15H;2-6,8-13H,1H3;3-12H,1H2,2H3;7,12H,1-6H3;2,9H,1H3;2*3,6H,1-2H3;;;;/q;;-1;;;3*-1;;;;;;;;;/p+5
• InChIKey: ZCUAYNUNPTWNLS-UHFFFAOYSA-S
• XLogP: 56.43
• TPSA: 310.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 255
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4041.89
LogP ≤ 5	56.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-1-(3-methylphenyl)isoquinolin-2-ium;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);bis(4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium);4-(6-phenyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;bis(4-(6-phenyl-2-pyridinyl)benzo[f]isoquinolin-3-ium);1,1,1-trifluoro-4-hydroxypent-3-en-2-one?

The IUPAC name of 5-ethenyl-1-(3-methylphenyl)isoquinolin-2-ium;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);bis(4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium);4-(6-phenyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;bis(4-(6-phenyl-2-pyridinyl)benzo[f]isoquinolin-3-ium);1,1,1-trifluoro-4-hydroxypent-3-en-2-one (CID 162137231) is 5-ethenyl-1-(3-methylphenyl)isoquinolin-2-ium;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);bis(4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium);4-(6-phenyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;bis(4-(6-phenyl-2-pyridinyl)benzo[f]isoquinolin-3-ium);1,1,1-trifluoro-4-hydroxypent-3-en-2-one.

What is the SMILES notation for 5-ethenyl-1-(3-methylphenyl)isoquinolin-2-ium;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);bis(4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium);4-(6-phenyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;bis(4-(6-phenyl-2-pyridinyl)benzo[f]isoquinolin-3-ium);1,1,1-trifluoro-4-hydroxypent-3-en-2-one?

The canonical SMILES for 5-ethenyl-1-(3-methylphenyl)isoquinolin-2-ium;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);bis(4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium);4-(6-phenyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;bis(4-(6-phenyl-2-pyridinyl)benzo[f]isoquinolin-3-ium);1,1,1-trifluoro-4-hydroxypent-3-en-2-one is C=Cc1cccc2c(-c3cccc(C)c3)[nH+]ccc12.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(O)=CC(=O)C(F)(F)F.Cc1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2c1ccc1ccccc12.[c-]1cc2ccccc2cc1-c1nccc2c1ccc1ccccc12.[c-]1ccc(-c2ccccc2)nc1-c1nccc2c1ccc1ccccc12.c1ccc(-c2cccc(-c3[nH+]ccc4c3ccc3ccccc34)n2)cc1.c1ccc(-c2cccc(-c3[nH+]ccc4c3ccc3ccccc34)n2)cc1.c1ccc2cc(-c3[nH+]ccc4c3ccc3ccccc34)ccc2c1.c1ccc2cc(-c3[nH+]ccc4c3ccc3ccccc34)ccc2c1.

What is the InChIKey of 5-ethenyl-1-(3-methylphenyl)isoquinolin-2-ium;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);bis(4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium);4-(6-phenyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;bis(4-(6-phenyl-2-pyridinyl)benzo[f]isoquinolin-3-ium);1,1,1-trifluoro-4-hydroxypent-3-en-2-one?

The InChIKey is ZCUAYNUNPTWNLS-UHFFFAOYSA-S. The full InChI is InChI=1S/2C24H16N2.C24H15N2.2C23H15N.2C23H14N.C20H14N.C18H15N.C11H20O2.C5H5F3O2.2C5H8O2.4Ir/c3*1-2-8-18(9-3-1)22-11-6-12-23(26-22)24-21-14-13-17-7-4-5-10-19(17)20(21)15-16-25-24;4*1-2-7-18-15-19(10-9-16(18)5-1)23-22-12-11-17-6-3-4-8-20(17)21(22)13-14-24-23;1-14-5-4-7-16(13-14)20-19-10-9-15-6-2-3-8-17(15)18(19)11-12-21-20;1-3-14-7-5-9-17-16(14)10-11-19-18(17)15-8-4-6-13(2)12-15;1-10(2,3)8(12)7-9(13)11(4,5)6;1-3(9)2-4(10)5(6,7)8;2*1-4(6)3-5(2)7;;;;/h2*1-16H;1-11,13-16H;2*1-15H;2*1-9,11-15H;2-6,8-13H,1H3;3-12H,1H2,2H3;7,12H,1-6H3;2,9H,1H3;2*3,6H,1-2H3;;;;/q;;-1;;;3*-1;;;;;;;;;/p+5.

What are the key properties of 5-ethenyl-1-(3-methylphenyl)isoquinolin-2-ium;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);bis(4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium);4-(6-phenyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;bis(4-(6-phenyl-2-pyridinyl)benzo[f]isoquinolin-3-ium);1,1,1-trifluoro-4-hydroxypent-3-en-2-one?

5-ethenyl-1-(3-methylphenyl)isoquinolin-2-ium;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);bis(4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium);4-(6-phenyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;bis(4-(6-phenyl-2-pyridinyl)benzo[f]isoquinolin-3-ium);1,1,1-trifluoro-4-hydroxypent-3-en-2-one has a molecular weight of 4041.89 g/mol, XLogP of 56.43, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethenyl-1-(3-methylphenyl)isoquinolin-2-ium;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline);bis(4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium);4-(6-phenyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;bis(4-(6-phenyl-2-pyridinyl)benzo[f]isoquinolin-3-ium);1,1,1-trifluoro-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 162137231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).