bis[(3E)-penta-1,3-dien-3-yl]phosphorylbenzene;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-f]chromen-3-one

C51H41EuF3O6P2S — CID 177066006

IUPACbis[(3E)-penta-1,3-dien-3-yl]phosphorylbenzene;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-f]chromen-3-one
SMILESC=C/C(=C\C)P(=O)(/C(C=C)=C/C)c1ccccc1.O=C(c1c(O)c2c(ccc3sc4ccccc4c32)oc1=O)C(F)(F)F.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.[Eu]
InChIInChI=1S/C18H15OP.C17H7F3O4S.C16H19OP.Eu/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;18-17(19,20)15(22)13-14(21)12-8(24-16(13)23)5-6-10-11(12)7-3-1-2-4-9(7)25-10;1-5-14(6-2)18(17,15(7-3)8-4)16-12-10-9-11-13-16;/h1-15H;1-6,21H;5-13H,1,3H2,2,4H3;/b;;14-6+,15-8+;
InChIKeyILBUFMLZSZBYTI-BIGIKIEHSA-N
MW1052.86 g/mol
LogP12.79
Rot. Bonds9

About bis[(3E)-penta-1,3-dien-3-yl]phosphorylbenzene;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-f]chromen-3-one

bis[(3E)-penta-1,3-dien-3-yl]phosphorylbenzene;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-f]chromen-3-one (PubChem CID 177066006) has the molecular formula C51H41EuF3O6P2S and a molecular weight of 1052.86 g/mol. Its IUPAC name is bis[(3E)-penta-1,3-dien-3-yl]phosphorylbenzene;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-f]chromen-3-one.

Molecular Properties

Compound Namebis[(3E)-penta-1,3-dien-3-yl]phosphorylbenzene;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-f]chromen-3-one
PubChem CID177066006
Molecular FormulaC51H41EuF3O6P2S
Molecular Weight1052.86 g/mol
Exact Mass1053.13
IUPAC Namebis[(3E)-penta-1,3-dien-3-yl]phosphorylbenzene;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-f]chromen-3-one
SMILESC=C/C(=C\C)P(=O)(/C(C=C)=C/C)c1ccccc1.O=C(c1c(O)c2c(ccc3sc4ccccc4c32)oc1=O)C(F)(F)F.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.[Eu]
InChIInChI=1S/C18H15OP.C17H7F3O4S.C16H19OP.Eu/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;18-17(19,20)15(22)13-14(21)12-8(24-16(13)23)5-6-10-11(12)7-3-1-2-4-9(7)25-10;1-5-14(6-2)18(17,15(7-3)8-4)16-12-10-9-11-13-16;/h1-15H;1-6,21H;5-13H,1,3H2,2,4H3;/b;;14-6+,15-8+;
InChIKeyILBUFMLZSZBYTI-BIGIKIEHSA-N
XLogP12.79
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.86
LogP ≤ 512.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)-[1]benzofuro[2,3-h]chromen-2-one;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene
CID 177066391
6-bromo-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;diphenylphosphorylbenzene;europium;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene
CID 177066408
6-(9,9-dimethylfluoren-2-yl)-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;diphenylphosphorylbenzene;europium;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene
CID 177066061
europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[2,3-h]chromen-2-one;dihydrate
CID 177066364
diphenylphosphorylbenzene;europium;4-hydroxy-8-pyridin-3-ylsulfanyl-3-(2,2,2-trifluoroacetyl)chromen-2-one;[[(3E)-penta-1,3-dien-3-yl]-phenylphosphoryl]benzene
CID 177066307
7-(N-(3,5-difluorophenyl)-3,5-difluoroanilino)-4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;bis(diphenylphosphorylbenzene);europium
CID 177066659
bis(diphenylphosphorylbenzene);europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)-7-(3,4,5-trifluoro-N-(3,4,5-trifluorophenyl)anilino)chromen-2-one
CID 177066285
bis(diphenylphosphorylbenzene);europium;4-hydroxy-8-phenoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
CID 177066431
1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one
CID 177066013
diphenylphosphorylbenzene;europium;4-hydroxy-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one
CID 177066294
4-hydroxy-7-(N-methylanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one
CID 167299727
europium;4-hydroxy-7-(N-phenylanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one;dihydrate
CID 177066602

Frequently Asked Questions

What is the IUPAC name of bis[(3E)-penta-1,3-dien-3-yl]phosphorylbenzene;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-f]chromen-3-one?
The IUPAC name of bis[(3E)-penta-1,3-dien-3-yl]phosphorylbenzene;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-f]chromen-3-one (CID 177066006) is bis[(3E)-penta-1,3-dien-3-yl]phosphorylbenzene;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-f]chromen-3-one.
What is the SMILES notation for bis[(3E)-penta-1,3-dien-3-yl]phosphorylbenzene;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-f]chromen-3-one?
The canonical SMILES for bis[(3E)-penta-1,3-dien-3-yl]phosphorylbenzene;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-f]chromen-3-one is C=C/C(=C\C)P(=O)(/C(C=C)=C/C)c1ccccc1.O=C(c1c(O)c2c(ccc3sc4ccccc4c32)oc1=O)C(F)(F)F.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.[Eu].
What is the InChIKey of bis[(3E)-penta-1,3-dien-3-yl]phosphorylbenzene;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-f]chromen-3-one?
The InChIKey is ILBUFMLZSZBYTI-BIGIKIEHSA-N. The full InChI is InChI=1S/C18H15OP.C17H7F3O4S.C16H19OP.Eu/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;18-17(19,20)15(22)13-14(21)12-8(24-16(13)23)5-6-10-11(12)7-3-1-2-4-9(7)25-10;1-5-14(6-2)18(17,15(7-3)8-4)16-12-10-9-11-13-16;/h1-15H;1-6,21H;5-13H,1,3H2,2,4H3;/b;;14-6+,15-8+;.
What are the key properties of bis[(3E)-penta-1,3-dien-3-yl]phosphorylbenzene;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-f]chromen-3-one?
bis[(3E)-penta-1,3-dien-3-yl]phosphorylbenzene;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-f]chromen-3-one has a molecular weight of 1052.86 g/mol, XLogP of 12.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3E)-penta-1,3-dien-3-yl]phosphorylbenzene;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-f]chromen-3-one is sourced from PubChem (CID 177066006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).