2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;2-phenylpyridine;bis(2-phenylpyridine);platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one

C107H98EuF3Ir2N10O4PtS2-3 — CID 159569655

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;2-phenylpyridine;bis(2-phenylpyridine);platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
SMILESCC(=O)C=C(C)O.CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.O=C(C=C(O)C(F)(F)F)c1cccs1.[Eu].[Ir].[Ir].[Pt+2].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccccn2)cc1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C36H44N4.C13H8NS.C12H8N2.C11H9N.2C11H8N.C8H5F3O2S.C5H8O2.Eu.2Ir.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;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;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;1-4(6)3-5(2)7;;;;/h17-20H,9-16H2,1-8H3;1-8H;1-8H;1-9H;2*1-6,8-9H;1-4,13H;3,6H,1-2H3;;;;/q-2;-1;;;2*-1;;;;;;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;;;;;;;
InChIKeyFRYRJSFUYFDHEU-WKNBERDFSA-N
MW2440.63 g/mol
LogP27.64
Rot. Bonds15

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;2-phenylpyridine;bis(2-phenylpyridine);platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;2-phenylpyridine;bis(2-phenylpyridine);platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one (PubChem CID 159569655) has the molecular formula C107H98EuF3Ir2N10O4PtS2-3 and a molecular weight of 2440.63 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;2-phenylpyridine;bis(2-phenylpyridine);platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;2-phenylpyridine;bis(2-phenylpyridine);platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
PubChem CID159569655
Molecular FormulaC107H98EuF3Ir2N10O4PtS2-3
Molecular Weight2440.63 g/mol
Exact Mass2441.53
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;2-phenylpyridine;bis(2-phenylpyridine);platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
SMILESCC(=O)C=C(C)O.CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.O=C(C=C(O)C(F)(F)F)c1cccs1.[Eu].[Ir].[Ir].[Pt+2].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccccn2)cc1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C36H44N4.C13H8NS.C12H8N2.C11H9N.2C11H8N.C8H5F3O2S.C5H8O2.Eu.2Ir.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;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;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;1-4(6)3-5(2)7;;;;/h17-20H,9-16H2,1-8H3;1-8H;1-8H;1-9H;2*1-6,8-9H;1-4,13H;3,6H,1-2H3;;;;/q-2;-1;;;2*-1;;;;;;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;;;;;;;
InChIKeyFRYRJSFUYFDHEU-WKNBERDFSA-N
XLogP27.64
TPSA205.92 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002440.63
LogP ≤ 527.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;2-phenylpyridine;bis(2-phenylpyridine);platinum(2+);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;europium;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;2-phenylpyridine;bis(2-phenylpyridine);platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one (CID 159569655) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;2-phenylpyridine;bis(2-phenylpyridine);platinum(2+);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;europium;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;2-phenylpyridine;bis(2-phenylpyridine);platinum(2+);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;europium;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;2-phenylpyridine;bis(2-phenylpyridine);platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one is CC(=O)C=C(C)O.CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.O=C(C=C(O)C(F)(F)F)c1cccs1.[Eu].[Ir].[Ir].[Pt+2].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccccn2)cc1.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;2-phenylpyridine;bis(2-phenylpyridine);platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one?
The InChIKey is FRYRJSFUYFDHEU-WKNBERDFSA-N. The full InChI is InChI=1S/C36H44N4.C13H8NS.C12H8N2.C11H9N.2C11H8N.C8H5F3O2S.C5H8O2.Eu.2Ir.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;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;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;1-4(6)3-5(2)7;;;;/h17-20H,9-16H2,1-8H3;1-8H;1-8H;1-9H;2*1-6,8-9H;1-4,13H;3,6H,1-2H3;;;;/q-2;-1;;;2*-1;;;;;;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;;;;;;;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;2-phenylpyridine;bis(2-phenylpyridine);platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;2-phenylpyridine;bis(2-phenylpyridine);platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one has a molecular weight of 2440.63 g/mol, XLogP of 27.64, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;europium;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;1,10-phenanthroline;2-phenylpyridine;bis(2-phenylpyridine);platinum(2+);4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one is sourced from PubChem (CID 159569655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).