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

C111H91EuF3Ir5N7O11S2-5 — CID 158738248

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;1-phenylisoquinoline;2-phenylquinoline;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
SMILESCC(=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-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccccc1-c1nccc2ccccc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C15H10N.C13H8NO.C13H8NS.C12H8N2.C8H5F3O2S.4C5H8O2.Eu.5Ir/c1-2-8-13-12(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;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;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;;;;;;/h1-8,10-11H;1-7,9-11H;1-6,8-11H;1-6,8-9H;1-8H;1-8H;1-4,12H;4*3,6H,1-2H3;;;;;;/q5*-1;;;;;;;;;;;;
InChIKeySKUGXXJSVTWPJT-UHFFFAOYSA-N
MW2933.16 g/mol
LogP27.86
Rot. Bonds11

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;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);2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;1-phenylisoquinoline;2-phenylquinoline;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one (PubChem CID 158738248) has the molecular formula C111H91EuF3Ir5N7O11S2-5 and a molecular weight of 2933.16 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);2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;1-phenylisoquinoline;2-phenylquinoline;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;1-phenylisoquinoline;2-phenylquinoline;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
PubChem CID158738248
Molecular FormulaC111H91EuF3Ir5N7O11S2-5
Molecular Weight2933.16 g/mol
Exact Mass2936.36
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;1-phenylisoquinoline;2-phenylquinoline;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
SMILESCC(=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-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccccc1-c1nccc2ccccc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C15H10N.C13H8NO.C13H8NS.C12H8N2.C8H5F3O2S.4C5H8O2.Eu.5Ir/c1-2-8-13-12(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;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;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;;;;;;/h1-8,10-11H;1-7,9-11H;1-6,8-11H;1-6,8-9H;1-8H;1-8H;1-4,12H;4*3,6H,1-2H3;;;;;;/q5*-1;;;;;;;;;;;;
InChIKeySKUGXXJSVTWPJT-UHFFFAOYSA-N
XLogP27.86
TPSA289.87 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002933.16
LogP ≤ 527.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

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'}

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

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Related Compounds

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzoxazole;2-phenylpyridine;2-phenylquinoline;pyridine-2-carboxylic acid
CID 157096016
carbanylium;3-(3H-dibenzofuran-3-id-4-yl)-1,2-dihydroimidazole;europium;4-hydroxypent-3-en-2-one;tris(iridium);methane;1-(3H-naphthalen-3-id-2-yl)isoquinoline;bis(1,10-phenanthroline);1-phenyl-3-phenyl-2H-benzimidazole;terbium;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 157099903
3-(3H-1-benzothiophen-3-id-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;1-phenylisoquinoline;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157280368
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);phenylbenzene;2-phenyl-1,3-benzoxazole;2-phenyl-1H-naphthalen-1-ide;pyridine-2-carboxylic acid
CID 157337906
tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157473702
tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-phenyl-1,3-benzoxazole;1-phenylisoquinoline;bis(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;bis(2-(3H-thiophen-3-id-2-yl)pyridine);2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157502159
tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157506265
bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;2-pyridin-2-yl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157660283
tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157683637
10H-benzo[h]quinolin-10-ide;carbanylium;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazole;dysprosium;europium;4-hydroxypent-3-en-2-one;tris(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;bis(1,10-phenanthroline);1-phenyl-3-phenyl-2H-benzimidazole;terbium;1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 157727391
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;europium;4-hydroxypent-3-en-2-one;pentakis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;2-(4-octylbenzene-6-id-1-yl)pyridine;1,10-phenanthroline;1-phenylisoquinoline;2-phenylpyridine;platinum(2+);pyridine-2-carboxylic acid;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
CID 157802332
tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;1-phenylisoquinoline;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157820441

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);2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;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);2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;1-phenylisoquinoline;2-phenylquinoline;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one (CID 158738248) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;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);2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;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);2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;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-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nc2ccccc2o1.[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);2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;1-phenylisoquinoline;2-phenylquinoline;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one?
The InChIKey is SKUGXXJSVTWPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H10N.C13H8NO.C13H8NS.C12H8N2.C8H5F3O2S.4C5H8O2.Eu.5Ir/c1-2-8-13-12(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;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;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;;;;;;/h1-8,10-11H;1-7,9-11H;1-6,8-11H;1-6,8-9H;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);2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;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);2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;1-phenylisoquinoline;2-phenylquinoline;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one has a molecular weight of 2933.16 g/mol, XLogP of 27.86, 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;europium;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;1-phenylisoquinoline;2-phenylquinoline;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one is sourced from PubChem (CID 158738248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).