3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;europium;1,10-phenanthroline;5,6,11,12-tetraphenyltetracene;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one

C82H59EuF3N4O4S2 — CID 159531103

About 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;europium;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;europium;1,10-phenanthroline;5,6,11,12-tetraphenyltetracene;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one (PubChem CID 159531103) has the molecular formula C82H59EuF3N4O4S2 and a molecular weight of 1437.49 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;europium;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 Name: 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;europium;1,10-phenanthroline;5,6,11,12-tetraphenyltetracene;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
• PubChem CID: 159531103
• Molecular Formula: C82H59EuF3N4O4S2
• Molecular Weight: 1437.49 g/mol
• Exact Mass: 1437.31
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;europium;1,10-phenanthroline;5,6,11,12-tetraphenyltetracene;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
• SMILES: CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.O=C(C=C(O)c1cccs1)C(F)(F)F.[Eu].c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c23)cc1.c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/C42H28.C20H18N2O2S.C12H8N2.C8H5F3O2S.Eu/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;1-3-9-5-6-10-4-2-8-14-12(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;1-8H;1-4,12H
• InChIKey: PVYAAVJOYMIZBD-UHFFFAOYSA-N
• XLogP: 22.29
• TPSA: 109.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1437.49
LogP ≤ 5	22.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;europium;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;europium;1,10-phenanthroline;5,6,11,12-tetraphenyltetracene;1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one (CID 159531103) is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;europium;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;europium;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;europium;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.O=C(C=C(O)c1cccs1)C(F)(F)F.[Eu].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;europium;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 PVYAAVJOYMIZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28.C20H18N2O2S.C12H8N2.C8H5F3O2S.Eu/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;1-3-9-5-6-10-4-2-8-14-12(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;1-8H;1-4,12H;.

What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;europium;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;europium;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 1437.49 g/mol, XLogP of 22.29, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;europium;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 159531103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).