cerium;tetrakis(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;1,10-phenanthroline;terbium;pentakis(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one)

C92H81Ce2Eu2F15N10O10S5Tb — CID 157221828

About cerium;tetrakis(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;1,10-phenanthroline;terbium;pentakis(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one)

cerium;tetrakis(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;1,10-phenanthroline;terbium;pentakis(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one) (PubChem CID 157221828) has the molecular formula C92H81Ce2Eu2F15N10O10S5Tb and a molecular weight of 2675.11 g/mol. Its IUPAC name is cerium;tetrakis(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;1,10-phenanthroline;terbium;pentakis(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one).

Molecular Properties

• Compound Name: cerium;tetrakis(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;1,10-phenanthroline;terbium;pentakis(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one)
• PubChem CID: 157221828
• Molecular Formula: C92H81Ce2Eu2F15N10O10S5Tb
• Molecular Weight: 2675.11 g/mol
• Exact Mass: 2675.03
• IUPAC Name: cerium;tetrakis(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;1,10-phenanthroline;terbium;pentakis(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one)
• SMILES: C1=CCC(C2CC=CC=N2)N=C1.C1=CCC(C2CC=CC=N2)N=C1.C1=CCC(C2CC=CC=N2)N=C1.C1=CCC(C2CC=CC=N2)N=C1.O=C(C=C(O)C(F)(F)F)c1cccs1.O=C(C=C(O)C(F)(F)F)c1cccs1.O=C(C=C(O)C(F)(F)F)c1cccs1.O=C(C=C(O)C(F)(F)F)c1cccs1.O=C(C=C(O)C(F)(F)F)c1cccs1.[Ce].[Ce].[Eu].[Eu].[Tb].c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/C12H8N2.4C10H12N2.5C8H5F3O2S.2Ce.2Eu.Tb/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;5*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;;;;;/h1-8H;4*1-4,7-10H,5-6H2;5*1-4,13H
• InChIKey: WJFGHEWFXYUVME-UHFFFAOYSA-N
• XLogP: 24.60
• TPSA: 311.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 14
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2675.11
LogP ≤ 5	24.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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 cerium;tetrakis(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;1,10-phenanthroline;terbium;pentakis(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one)?

The IUPAC name of cerium;tetrakis(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;1,10-phenanthroline;terbium;pentakis(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one) (CID 157221828) is cerium;tetrakis(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;1,10-phenanthroline;terbium;pentakis(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one).

What is the SMILES notation for cerium;tetrakis(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;1,10-phenanthroline;terbium;pentakis(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one)?

The canonical SMILES for cerium;tetrakis(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;1,10-phenanthroline;terbium;pentakis(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one) is C1=CCC(C2CC=CC=N2)N=C1.C1=CCC(C2CC=CC=N2)N=C1.C1=CCC(C2CC=CC=N2)N=C1.C1=CCC(C2CC=CC=N2)N=C1.O=C(C=C(O)C(F)(F)F)c1cccs1.O=C(C=C(O)C(F)(F)F)c1cccs1.O=C(C=C(O)C(F)(F)F)c1cccs1.O=C(C=C(O)C(F)(F)F)c1cccs1.O=C(C=C(O)C(F)(F)F)c1cccs1.[Ce].[Ce].[Eu].[Eu].[Tb].c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of cerium;tetrakis(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;1,10-phenanthroline;terbium;pentakis(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one)?

The InChIKey is WJFGHEWFXYUVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.4C10H12N2.5C8H5F3O2S.2Ce.2Eu.Tb/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;5*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;;;;;/h1-8H;4*1-4,7-10H,5-6H2;5*1-4,13H;;;;;.

What are the key properties of cerium;tetrakis(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;1,10-phenanthroline;terbium;pentakis(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one)?

cerium;tetrakis(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;1,10-phenanthroline;terbium;pentakis(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one) has a molecular weight of 2675.11 g/mol, XLogP of 24.60, 14 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for cerium;tetrakis(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;1,10-phenanthroline;terbium;pentakis(4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one) is sourced from PubChem (CID 157221828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).