3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-3-ium-2-ide;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;europium;bis(iridium);1,10-phenanthroline;5,6,11,12-tetraphenyltetracene;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one

C113H79EuF3Ir2N8O6S2-2 — CID 162181899

IUPAC3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-3-ium-2-ide;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;europium;bis(iridium);1,10-phenanthroline;5,6,11,12-tetraphenyltetracene;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
SMILESCCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.C[n+]1[c-]n(-c2[c-]ccc3c2oc2ccccc23)cc1.O=C(C=C(O)c1cccs1)C(F)(F)F.[Eu].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-n1cccn1.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c23)cc1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C42H28.C20H18N2O2S.C16H11N2O.C15H9N2O.C12H8N2.C8H5F3O2S.Eu.2Ir/c1-5-17-29(18-6-1)37-33-25-13-14-26-34(33)39(31-21-9-3-10-22-31)42-40(32-23-11-4-12-24-32)36-28-16-15-27-35(36)38(41(37)42)30-19-7-2-8-20-30;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;1-17-9-10-18(11-17)14-7-4-6-13-12-5-2-3-8-15(12)19-16(13)14;1-2-8-14-11(5-1)12-6-3-7-13(15(12)18-14)17-10-4-9-16-17;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;;;/h1-28H;5-12H,3-4H2,1-2H3;2-6,8-10H,1H3;1-6,8-10H;1-8H;1-4,12H;;;/q;;2*-1;;;;;
InChIKeyOVZQJGKSBGFIFO-UHFFFAOYSA-N
MW2302.45 g/mol
LogP28.66
Rot. Bonds12

About 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-3-ium-2-ide;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;europium;bis(iridium);1,10-phenanthroline;5,6,11,12-tetraphenyltetracene;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one

3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-3-ium-2-ide;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;europium;bis(iridium);1,10-phenanthroline;5,6,11,12-tetraphenyltetracene;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one (PubChem CID 162181899) has the molecular formula C113H79EuF3Ir2N8O6S2-2 and a molecular weight of 2302.45 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-3-ium-2-ide;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;europium;bis(iridium);1,10-phenanthroline;5,6,11,12-tetraphenyltetracene;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-3-ium-2-ide;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;europium;bis(iridium);1,10-phenanthroline;5,6,11,12-tetraphenyltetracene;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
PubChem CID162181899
Molecular FormulaC113H79EuF3Ir2N8O6S2-2
Molecular Weight2302.45 g/mol
Exact Mass2303.40
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-3-ium-2-ide;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;europium;bis(iridium);1,10-phenanthroline;5,6,11,12-tetraphenyltetracene;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
SMILESCCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.C[n+]1[c-]n(-c2[c-]ccc3c2oc2ccccc23)cc1.O=C(C=C(O)c1cccs1)C(F)(F)F.[Eu].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-n1cccn1.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c23)cc1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C42H28.C20H18N2O2S.C16H11N2O.C15H9N2O.C12H8N2.C8H5F3O2S.Eu.2Ir/c1-5-17-29(18-6-1)37-33-25-13-14-26-34(33)39(31-21-9-3-10-22-31)42-40(32-23-11-4-12-24-32)36-28-16-15-27-35(36)38(41(37)42)30-19-7-2-8-20-30;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;1-17-9-10-18(11-17)14-7-4-6-13-12-5-2-3-8-15(12)19-16(13)14;1-2-8-14-11(5-1)12-6-3-7-13(15(12)18-14)17-10-4-9-16-17;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;;;/h1-28H;5-12H,3-4H2,1-2H3;2-6,8-10H,1H3;1-6,8-10H;1-8H;1-4,12H;;;/q;;2*-1;;;;;
InChIKeyOVZQJGKSBGFIFO-UHFFFAOYSA-N
XLogP28.66
TPSA162.33 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002302.45
LogP ≤ 528.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-3-ium-2-ide;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;europium;bis(iridium);1,10-phenanthroline;5,6,11,12-tetraphenyltetracene;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-3-ium-2-ide;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;europium;bis(iridium);1,10-phenanthroline;5,6,11,12-tetraphenyltetracene;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-3-ium-2-ide;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;europium;bis(iridium);1,10-phenanthroline;5,6,11,12-tetraphenyltetracene;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one (CID 162181899) is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-3-ium-2-ide;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;europium;bis(iridium);1,10-phenanthroline;5,6,11,12-tetraphenyltetracene;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-3-ium-2-ide;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;europium;bis(iridium);1,10-phenanthroline;5,6,11,12-tetraphenyltetracene;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-3-ium-2-ide;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;europium;bis(iridium);1,10-phenanthroline;5,6,11,12-tetraphenyltetracene;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one is CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.C[n+]1[c-]n(-c2[c-]ccc3c2oc2ccccc23)cc1.O=C(C=C(O)c1cccs1)C(F)(F)F.[Eu].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-n1cccn1.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c23)cc1.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-3-ium-2-ide;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;europium;bis(iridium);1,10-phenanthroline;5,6,11,12-tetraphenyltetracene;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one?
The InChIKey is OVZQJGKSBGFIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28.C20H18N2O2S.C16H11N2O.C15H9N2O.C12H8N2.C8H5F3O2S.Eu.2Ir/c1-5-17-29(18-6-1)37-33-25-13-14-26-34(33)39(31-21-9-3-10-22-31)42-40(32-23-11-4-12-24-32)36-28-16-15-27-35(36)38(41(37)42)30-19-7-2-8-20-30;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;1-17-9-10-18(11-17)14-7-4-6-13-12-5-2-3-8-15(12)19-16(13)14;1-2-8-14-11(5-1)12-6-3-7-13(15(12)18-14)17-10-4-9-16-17;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;;;/h1-28H;5-12H,3-4H2,1-2H3;2-6,8-10H,1H3;1-6,8-10H;1-8H;1-4,12H;;;/q;;2*-1;;;;;.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-3-ium-2-ide;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;europium;bis(iridium);1,10-phenanthroline;5,6,11,12-tetraphenyltetracene;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one?
3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-3-ium-2-ide;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;europium;bis(iridium);1,10-phenanthroline;5,6,11,12-tetraphenyltetracene;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one has a molecular weight of 2302.45 g/mol, XLogP of 28.66, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-3-ium-2-ide;1-(3H-dibenzofuran-3-id-4-yl)pyrazole;europium;bis(iridium);1,10-phenanthroline;5,6,11,12-tetraphenyltetracene;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one is sourced from PubChem (CID 162181899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).