2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;1-phenylisoquinoline;2-phenylquinoline;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one

C117H95EuF3Ir5N7O10S2-5 — CID 158675238

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;1-phenylisoquinoline;2-phenylquinoline;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;1-phenylisoquinoline;2-phenylquinoline;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one (PubChem CID 158675238) has the molecular formula C117H95EuF3Ir5N7O10S2-5 and a molecular weight of 2993.26 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;1-phenylisoquinoline;2-phenylquinoline;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one.

Molecular Properties

• Compound Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;1-phenylisoquinoline;2-phenylquinoline;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
• PubChem CID: 158675238
• Molecular Formula: C117H95EuF3Ir5N7O10S2-5
• Molecular Weight: 2993.26 g/mol
• Exact Mass: 2996.39
• IUPAC Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;1-phenylisoquinoline;2-phenylquinoline;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.O=C(C=C(O)c1cccs1)C(F)(F)F.[Eu].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12.c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/C19H12N.3C15H10N.C13H8NS.C12H8N2.C8H5F3O2S.4C5H8O2.Eu.5Ir/c1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;4*1-4(6)3-5(2)7;;;;;;/h1-9,11-13H;1-8,10-11H;1-7,9-11H;1-6,8-11H;1-8H;1-8H;1-4,12H;4*3,6H,1-2H3;;;;;;/q5*-1
• InChIKey: VBTZSIQEQAJRRE-UHFFFAOYSA-N
• XLogP: 29.42
• TPSA: 276.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2993.26
LogP ≤ 5	29.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;1-phenylisoquinoline;2-phenylquinoline;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one?

The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;1-phenylisoquinoline;2-phenylquinoline;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one (CID 158675238) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;1-phenylisoquinoline;2-phenylquinoline;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one.

What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;1-phenylisoquinoline;2-phenylquinoline;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one?

The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;1-phenylisoquinoline;2-phenylquinoline;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.O=C(C=C(O)c1cccs1)C(F)(F)F.[Eu].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12.c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;1-phenylisoquinoline;2-phenylquinoline;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one?

The InChIKey is VBTZSIQEQAJRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N.3C15H10N.C13H8NS.C12H8N2.C8H5F3O2S.4C5H8O2.Eu.5Ir/c1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;4*1-4(6)3-5(2)7;;;;;;/h1-9,11-13H;1-8,10-11H;1-7,9-11H;1-6,8-11H;1-8H;1-8H;1-4,12H;4*3,6H,1-2H3;;;;;;/q5*-1;;;;;;;;;;;;.

What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;1-phenylisoquinoline;2-phenylquinoline;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one?

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;1-phenylisoquinoline;2-phenylquinoline;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one has a molecular weight of 2993.26 g/mol, XLogP of 29.42, 11 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;1-phenylisoquinoline;2-phenylquinoline;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one is sourced from PubChem (CID 158675238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).