carbanide;cerium;2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine;4,7-diphenyl-1,10-phenanthroline;europium;(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethanone;4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline);terbium;tris(2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone)

C107H94CeEu3F9N8O10STb- — CID 158002012

IUPACcarbanide;cerium;2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine;4,7-diphenyl-1,10-phenanthroline;europium;(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethanone;4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline);terbium;tris(2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone)
SMILESC1=CCC(C2CC=CC=N2)N=C1.CC(=O)C=C(C)O.Cc1cc(C)c(O)c(C(=O)C(F)(F)F)c1.Cc1cc(C)c(O)c(C(=O)C(F)(F)F)c1.Cc1cc(C)c(O)c(C(=O)C(F)(F)F)c1.Cc1cc(C)c(O)c(C(=O)c2cccs2)c1.[CH3-].[Ce].[Eu].[Eu].[Eu].[Tb].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C24H16N2.C13H12O2S.2C12H8N2.3C10H9F3O2.C10H12N2.C5H8O2.CH3.Ce.3Eu.Tb/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-8-6-9(2)12(14)10(7-8)13(15)11-4-3-5-16-11;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-5-3-6(2)8(14)7(4-5)9(15)10(11,12)13;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-4(6)3-5(2)7;;;;;;/h1-16H;3-7,14H,1-2H3;2*1-8H;3*3-4,14H,1-2H3;1-4,7-10H,5-6H2;3,6H,1-2H3;1H3;;;;;/q;;;;;;;;;-1;;;;;
InChIKeyWQIRNFRRTQKMFD-UHFFFAOYSA-N
MW2609.96 g/mol
LogP26.52
Rot. Bonds9

About carbanide;cerium;2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine;4,7-diphenyl-1,10-phenanthroline;europium;(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethanone;4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline);terbium;tris(2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone)

carbanide;cerium;2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine;4,7-diphenyl-1,10-phenanthroline;europium;(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethanone;4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline);terbium;tris(2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone) (PubChem CID 158002012) has the molecular formula C107H94CeEu3F9N8O10STb- and a molecular weight of 2609.96 g/mol. Its IUPAC name is carbanide;cerium;2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine;4,7-diphenyl-1,10-phenanthroline;europium;(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethanone;4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline);terbium;tris(2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone).

Molecular Properties

Compound Namecarbanide;cerium;2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine;4,7-diphenyl-1,10-phenanthroline;europium;(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethanone;4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline);terbium;tris(2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone)
PubChem CID158002012
Molecular FormulaC107H94CeEu3F9N8O10STb-
Molecular Weight2609.96 g/mol
Exact Mass2611.26
IUPAC Namecarbanide;cerium;2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine;4,7-diphenyl-1,10-phenanthroline;europium;(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethanone;4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline);terbium;tris(2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone)
SMILESC1=CCC(C2CC=CC=N2)N=C1.CC(=O)C=C(C)O.Cc1cc(C)c(O)c(C(=O)C(F)(F)F)c1.Cc1cc(C)c(O)c(C(=O)C(F)(F)F)c1.Cc1cc(C)c(O)c(C(=O)C(F)(F)F)c1.Cc1cc(C)c(O)c(C(=O)c2cccs2)c1.[CH3-].[Ce].[Eu].[Eu].[Eu].[Tb].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C24H16N2.C13H12O2S.2C12H8N2.3C10H9F3O2.C10H12N2.C5H8O2.CH3.Ce.3Eu.Tb/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-8-6-9(2)12(14)10(7-8)13(15)11-4-3-5-16-11;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-5-3-6(2)8(14)7(4-5)9(15)10(11,12)13;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-4(6)3-5(2)7;;;;;;/h1-16H;3-7,14H,1-2H3;2*1-8H;3*3-4,14H,1-2H3;1-4,7-10H,5-6H2;3,6H,1-2H3;1H3;;;;;/q;;;;;;;;;-1;;;;;
InChIKeyWQIRNFRRTQKMFD-UHFFFAOYSA-N
XLogP26.52
TPSA288.56 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002609.96
LogP ≤ 526.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

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 carbanide;cerium;2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine;4,7-diphenyl-1,10-phenanthroline;europium;(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethanone;4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline);terbium;tris(2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone) with MolForge

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Related Compounds

Aqua(1,10-phenanthroline)[1,1,1-trifluoro-3-(2-thenoyl)acetonato]copper(II) (1,10-phenanthroline)(5-sulfonatosalicylato)[1,1,1-trifluoro-3-(2-thenoyl)acetonato]copper(II)
CID 168308906
5-[7-(3-Carboxy-4-hydroxyphenyl)-1,10-phenanthrolin-4-yl]-2-hydroxybenzoic acid;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
CID 136154375
10H-benzo[h]quinolin-10-ide;dysprosium;europium;4-hydroxypent-3-en-2-one;iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline;bis(1,10-phenanthroline);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 157253916
Carbanide;4,7-diphenyl-1,10-phenanthroline;europium;bis(1,10-phenanthroline);2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone;tris(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone);2,2,2-trifluoro-1-(1-hydroxynaphthalen-2-yl)ethanone
CID 157396727
Carbanide;cerium;4,7-diphenyl-1,10-phenanthroline;europium;bis((2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethanone);4-methyl-7-phenyl-1,10-phenanthroline;bis(1,10-phenanthroline);tris(2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone)
CID 157448844
Carbanide;cerium;bis(4,7-diphenyl-1,10-phenanthroline);europium;tris((2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethanone);1,10-phenanthroline;bis(2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone)
CID 157454724
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-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;dysprosium;europium;4-hydroxypent-3-en-2-one;bis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;tris(1,10-phenanthroline);pyridine-2-carboxylic acid;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 157757032
10H-benzo[h]quinolin-10-ide;dysprosium;europium;tris(4-hydroxypent-3-en-2-one);tris(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-(2H-naphthalen-2-id-1-yl)pyridine;bis(1,10-phenanthroline);1-phenylisoquinoline;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 158052159
Bis(2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine);europium;europium(2+);europium(3+);bis(4-hydroxypent-3-en-2-one);tetrakis(1,10-phenanthroline);terbium;terbium(3+);2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone;octachloride
CID 158091768
2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;dysprosium;europium;4-hydroxypent-3-en-2-one;bis(iridium);1-(3H-naphthalen-3-id-2-yl)-2H-naphthalen-2-ide;tris(1,10-phenanthroline);pyridine-2-carboxylic acid;terbium;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one)
CID 158125306
10H-benzo[h]quinolin-10-ide;2-(2,4-difluorobenzene-6-id-1-yl)-6-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine;dysprosium;europium;4-hydroxypent-3-en-2-one;iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline;bis(1,10-phenanthroline);2-phenyl-6-[2-(6-phenyl-2-pyridinyl)propan-2-yl]pyridine;bis(platinum(2+));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 158191441

Frequently Asked Questions

What is the IUPAC name of carbanide;cerium;2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine;4,7-diphenyl-1,10-phenanthroline;europium;(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethanone;4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline);terbium;tris(2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone)?
The IUPAC name of carbanide;cerium;2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine;4,7-diphenyl-1,10-phenanthroline;europium;(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethanone;4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline);terbium;tris(2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone) (CID 158002012) is carbanide;cerium;2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine;4,7-diphenyl-1,10-phenanthroline;europium;(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethanone;4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline);terbium;tris(2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone).
What is the SMILES notation for carbanide;cerium;2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine;4,7-diphenyl-1,10-phenanthroline;europium;(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethanone;4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline);terbium;tris(2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone)?
The canonical SMILES for carbanide;cerium;2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine;4,7-diphenyl-1,10-phenanthroline;europium;(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethanone;4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline);terbium;tris(2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone) is C1=CCC(C2CC=CC=N2)N=C1.CC(=O)C=C(C)O.Cc1cc(C)c(O)c(C(=O)C(F)(F)F)c1.Cc1cc(C)c(O)c(C(=O)C(F)(F)F)c1.Cc1cc(C)c(O)c(C(=O)C(F)(F)F)c1.Cc1cc(C)c(O)c(C(=O)c2cccs2)c1.[CH3-].[Ce].[Eu].[Eu].[Eu].[Tb].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of carbanide;cerium;2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine;4,7-diphenyl-1,10-phenanthroline;europium;(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethanone;4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline);terbium;tris(2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone)?
The InChIKey is WQIRNFRRTQKMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2.C13H12O2S.2C12H8N2.3C10H9F3O2.C10H12N2.C5H8O2.CH3.Ce.3Eu.Tb/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-8-6-9(2)12(14)10(7-8)13(15)11-4-3-5-16-11;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-5-3-6(2)8(14)7(4-5)9(15)10(11,12)13;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-4(6)3-5(2)7;;;;;;/h1-16H;3-7,14H,1-2H3;2*1-8H;3*3-4,14H,1-2H3;1-4,7-10H,5-6H2;3,6H,1-2H3;1H3;;;;;/q;;;;;;;;;-1;;;;;.
What are the key properties of carbanide;cerium;2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine;4,7-diphenyl-1,10-phenanthroline;europium;(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethanone;4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline);terbium;tris(2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone)?
carbanide;cerium;2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine;4,7-diphenyl-1,10-phenanthroline;europium;(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethanone;4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline);terbium;tris(2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone) has a molecular weight of 2609.96 g/mol, XLogP of 26.52, 9 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cerium;2-(2,3-dihydropyridin-2-yl)-2,3-dihydropyridine;4,7-diphenyl-1,10-phenanthroline;europium;(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethanone;4-hydroxypent-3-en-2-one;bis(1,10-phenanthroline);terbium;tris(2,2,2-trifluoro-1-(2-hydroxy-3,5-dimethylphenyl)ethanone) is sourced from PubChem (CID 158002012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).