2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;dysprosium;europium;4-hydroxypent-3-en-2-one;bis(iridium);1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;tris(1,10-phenanthroline);pyridine-2-carboxylic acid;terbium;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one)

C95H64DyEuF8Ir2N9O8S2Tb-3 — CID 158125306

About 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;dysprosium;europium;4-hydroxypent-3-en-2-one;bis(iridium);1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;tris(1,10-phenanthroline);pyridine-2-carboxylic acid;terbium;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one)

2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;dysprosium;europium;4-hydroxypent-3-en-2-one;bis(iridium);1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;tris(1,10-phenanthroline);pyridine-2-carboxylic acid;terbium;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one) (PubChem CID 158125306) has the molecular formula C95H64DyEuF8Ir2N9O8S2Tb-3 and a molecular weight of 2533.55 g/mol. Its IUPAC name is 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;dysprosium;europium;4-hydroxypent-3-en-2-one;bis(iridium);1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;tris(1,10-phenanthroline);pyridine-2-carboxylic acid;terbium;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one).

Molecular Properties

• Compound Name: 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;dysprosium;europium;4-hydroxypent-3-en-2-one;bis(iridium);1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;tris(1,10-phenanthroline);pyridine-2-carboxylic acid;terbium;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one)
• PubChem CID: 158125306
• Molecular Formula: C95H64DyEuF8Ir2N9O8S2Tb-3
• Molecular Weight: 2533.55 g/mol
• Exact Mass: 2536.12
• IUPAC Name: 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;dysprosium;europium;4-hydroxypent-3-en-2-one;bis(iridium);1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;tris(1,10-phenanthroline);pyridine-2-carboxylic acid;terbium;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one)
• SMILES: CC(=O)C=C(C)O.O=C(C=C(O)c1cccs1)C(F)(F)F.O=C(C=C(O)c1cccs1)C(F)(F)F.O=C(O)c1ccccn1.[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[Dy].[Eu].[Ir].[Ir].[Tb].[c-]1cc2ccccc2cc1-c1[c-]ccc2ccccc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/C20H12.C12H5F2N2.3C12H8N2.2C8H5F3O2S.C6H5NO2.C5H8O2.Dy.Eu.2Ir.Tb/c1-2-8-17-14-18(13-12-15(17)6-1)20-11-5-9-16-7-3-4-10-19(16)20;1-15-12-9(13)6-5-8(11(12)14)10-4-2-3-7-16-10;3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;;/h1-10,12,14H;2-4,6-7H;3*1-8H;2*1-4,12H;1-4H,(H,8,9);3,6H,1-2H3;;;;;/q-2;-1
• InChIKey: MLKFELWHRBQQFQ-UHFFFAOYSA-N
• XLogP: 24.36
• TPSA: 256.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2533.55
LogP ≤ 5	24.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;dysprosium;europium;4-hydroxypent-3-en-2-one;bis(iridium);1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;tris(1,10-phenanthroline);pyridine-2-carboxylic acid;terbium;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one)?

The IUPAC name of 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;dysprosium;europium;4-hydroxypent-3-en-2-one;bis(iridium);1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;tris(1,10-phenanthroline);pyridine-2-carboxylic acid;terbium;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one) (CID 158125306) is 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;dysprosium;europium;4-hydroxypent-3-en-2-one;bis(iridium);1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;tris(1,10-phenanthroline);pyridine-2-carboxylic acid;terbium;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one).

What is the SMILES notation for 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;dysprosium;europium;4-hydroxypent-3-en-2-one;bis(iridium);1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;tris(1,10-phenanthroline);pyridine-2-carboxylic acid;terbium;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one)?

The canonical SMILES for 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;dysprosium;europium;4-hydroxypent-3-en-2-one;bis(iridium);1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;tris(1,10-phenanthroline);pyridine-2-carboxylic acid;terbium;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one) is CC(=O)C=C(C)O.O=C(C=C(O)c1cccs1)C(F)(F)F.O=C(C=C(O)c1cccs1)C(F)(F)F.O=C(O)c1ccccn1.[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[Dy].[Eu].[Ir].[Ir].[Tb].[c-]1cc2ccccc2cc1-c1[c-]ccc2ccccc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;dysprosium;europium;4-hydroxypent-3-en-2-one;bis(iridium);1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;tris(1,10-phenanthroline);pyridine-2-carboxylic acid;terbium;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one)?

The InChIKey is MLKFELWHRBQQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12.C12H5F2N2.3C12H8N2.2C8H5F3O2S.C6H5NO2.C5H8O2.Dy.Eu.2Ir.Tb/c1-2-8-17-14-18(13-12-15(17)6-1)20-11-5-9-16-7-3-4-10-19(16)20;1-15-12-9(13)6-5-8(11(12)14)10-4-2-3-7-16-10;3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;;/h1-10,12,14H;2-4,6-7H;3*1-8H;2*1-4,12H;1-4H,(H,8,9);3,6H,1-2H3;;;;;/q-2;-1;;;;;;;;;;;;.

What are the key properties of 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;dysprosium;europium;4-hydroxypent-3-en-2-one;bis(iridium);1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;tris(1,10-phenanthroline);pyridine-2-carboxylic acid;terbium;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one)?

2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;dysprosium;europium;4-hydroxypent-3-en-2-one;bis(iridium);1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;tris(1,10-phenanthroline);pyridine-2-carboxylic acid;terbium;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one) has a molecular weight of 2533.55 g/mol, XLogP of 24.36, 8 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;dysprosium;europium;4-hydroxypent-3-en-2-one;bis(iridium);1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;tris(1,10-phenanthroline);pyridine-2-carboxylic acid;terbium;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one) is sourced from PubChem (CID 158125306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).