2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;europium;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);bis(1,10-phenanthroline);2-phenyl-1,3-benzothiazole;1-pyridin-2-ylethenol;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one

C101H78Eu2F5Ir3N8O9S3-3 — CID 159564798

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;europium;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);bis(1,10-phenanthroline);2-phenyl-1,3-benzothiazole;1-pyridin-2-ylethenol;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;europium;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);bis(1,10-phenanthroline);2-phenyl-1,3-benzothiazole;1-pyridin-2-ylethenol;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one (PubChem CID 159564798) has the molecular formula C101H78Eu2F5Ir3N8O9S3-3 and a molecular weight of 2619.55 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;europium;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);bis(1,10-phenanthroline);2-phenyl-1,3-benzothiazole;1-pyridin-2-ylethenol;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one.

Molecular Properties

• Compound Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;europium;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);bis(1,10-phenanthroline);2-phenyl-1,3-benzothiazole;1-pyridin-2-ylethenol;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
• PubChem CID: 159564798
• Molecular Formula: C101H78Eu2F5Ir3N8O9S3-3
• Molecular Weight: 2619.55 g/mol
• Exact Mass: 2622.23
• IUPAC Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;europium;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);bis(1,10-phenanthroline);2-phenyl-1,3-benzothiazole;1-pyridin-2-ylethenol;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
• SMILES: C=C(O)c1ccccn1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(C=C(O)C(F)(F)F)c1cccs1.O=C(C=C(O)c1ccccc1)c1ccccc1.[Eu].[Eu].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1nc2ccccc2s1.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/C15H12O2.2C13H8NS.2C12H8N2.C11H6F2N.C8H5F3O2S.C7H7NO.2C5H8O2.2Eu.3Ir/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;1-6(9)7-4-2-3-5-8-7;2*1-4(6)3-5(2)7;;;;;/h1-11,16H;1-8H;1-6,8-9H;2*1-8H;1-4,6-7H;1-4,13H;2-5,9H,1H2;2*3,6H,1-2H3;;;;;/q;2*-1;;;-1
• InChIKey: LSKYHTOVWYBLET-UHFFFAOYSA-N
• XLogP: 26.00
• TPSA: 272.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2619.55
LogP ≤ 5	26.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;europium;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);bis(1,10-phenanthroline);2-phenyl-1,3-benzothiazole;1-pyridin-2-ylethenol;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one?

The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;europium;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);bis(1,10-phenanthroline);2-phenyl-1,3-benzothiazole;1-pyridin-2-ylethenol;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one (CID 159564798) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;europium;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);bis(1,10-phenanthroline);2-phenyl-1,3-benzothiazole;1-pyridin-2-ylethenol;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one.

What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;europium;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);bis(1,10-phenanthroline);2-phenyl-1,3-benzothiazole;1-pyridin-2-ylethenol;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one?

The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;europium;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);bis(1,10-phenanthroline);2-phenyl-1,3-benzothiazole;1-pyridin-2-ylethenol;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one is C=C(O)c1ccccn1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(C=C(O)C(F)(F)F)c1cccs1.O=C(C=C(O)c1ccccc1)c1ccccc1.[Eu].[Eu].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1nc2ccccc2s1.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;europium;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);bis(1,10-phenanthroline);2-phenyl-1,3-benzothiazole;1-pyridin-2-ylethenol;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one?

The InChIKey is LSKYHTOVWYBLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2.2C13H8NS.2C12H8N2.C11H6F2N.C8H5F3O2S.C7H7NO.2C5H8O2.2Eu.3Ir/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;1-6(9)7-4-2-3-5-8-7;2*1-4(6)3-5(2)7;;;;;/h1-11,16H;1-8H;1-6,8-9H;2*1-8H;1-4,6-7H;1-4,13H;2-5,9H,1H2;2*3,6H,1-2H3;;;;;/q;2*-1;;;-1;;;;;;;;;.

What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;europium;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);bis(1,10-phenanthroline);2-phenyl-1,3-benzothiazole;1-pyridin-2-ylethenol;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one?

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;europium;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);bis(1,10-phenanthroline);2-phenyl-1,3-benzothiazole;1-pyridin-2-ylethenol;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one has a molecular weight of 2619.55 g/mol, XLogP of 26.00, 11 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;europium;3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);bis(1,10-phenanthroline);2-phenyl-1,3-benzothiazole;1-pyridin-2-ylethenol;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one is sourced from PubChem (CID 159564798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).