diphenylphosphorylbenzene;europium;4-hydroxy-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one

C47H31EuF3NO4PS — CID 177066294

IUPACdiphenylphosphorylbenzene;europium;4-hydroxy-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one
SMILESO=C(c1c(O)c2ccc3c4ccccc4sc3c2n(-c2ccc(-c3ccccc3)cc2)c1=O)C(F)(F)F.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.[Eu]
InChIInChI=1S/C29H16F3NO3S.C18H15OP.Eu/c30-29(31,32)27(35)23-25(34)21-15-14-20-19-8-4-5-9-22(19)37-26(20)24(21)33(28(23)36)18-12-10-17(11-13-18)16-6-2-1-3-7-16;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h1-15,34H;1-15H;
InChIKeyOMPRVOPOWCRZNS-UHFFFAOYSA-N
MW945.77 g/mol
LogP10.80
Rot. Bonds6

About diphenylphosphorylbenzene;europium;4-hydroxy-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one

diphenylphosphorylbenzene;europium;4-hydroxy-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one (PubChem CID 177066294) has the molecular formula C47H31EuF3NO4PS and a molecular weight of 945.77 g/mol. Its IUPAC name is diphenylphosphorylbenzene;europium;4-hydroxy-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one.

Molecular Properties

Compound Namediphenylphosphorylbenzene;europium;4-hydroxy-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one
PubChem CID177066294
Molecular FormulaC47H31EuF3NO4PS
Molecular Weight945.77 g/mol
Exact Mass946.09
IUPAC Namediphenylphosphorylbenzene;europium;4-hydroxy-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one
SMILESO=C(c1c(O)c2ccc3c4ccccc4sc3c2n(-c2ccc(-c3ccccc3)cc2)c1=O)C(F)(F)F.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.[Eu]
InChIInChI=1S/C29H16F3NO3S.C18H15OP.Eu/c30-29(31,32)27(35)23-25(34)21-15-14-20-19-8-4-5-9-22(19)37-26(20)24(21)33(28(23)36)18-12-10-17(11-13-18)16-6-2-1-3-7-16;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h1-15,34H;1-15H;
InChIKeyOMPRVOPOWCRZNS-UHFFFAOYSA-N
XLogP10.80
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.77
LogP ≤ 510.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-1-methyl-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one
CID 166464994
diphenylphosphorylbenzene;europium;3-(2,2,3,3,4,4,4-heptafluorobutanoyl)-4-hydroxy-1-phenylbenzo[h]quinolin-2-one
CID 177066162
diphenylphosphorylbenzene;europium;1-hydroxy-4-phenyl-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;hydrate
CID 177066165
4-hydroxy-3-(2,2,2-trifluoroacetyl)-1-[4-(trifluoromethyl)phenyl]benzo[h]quinolin-2-one
CID 166464996
gadolinium;1-hydroxy-4-phenyl-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;dihydrate
CID 177066561
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 126580449
bis(diphenylphosphorylbenzene);europium;4-hydroxy-8-phenoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
CID 177066431
12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986
12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 167193410
3-[4-(3,6-ditert-butylcarbazol-9-yl)benzoyl]-4-hydroxy-1-methylquinolin-2-one;diphenylphosphorylbenzene;europium
CID 177065995
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
15-phenyl-11-[3-(4-phenylphenyl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene;15-phenyl-11-[4-(3-phenylphenyl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 161459940

Frequently Asked Questions

What is the IUPAC name of diphenylphosphorylbenzene;europium;4-hydroxy-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one?
The IUPAC name of diphenylphosphorylbenzene;europium;4-hydroxy-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one (CID 177066294) is diphenylphosphorylbenzene;europium;4-hydroxy-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one.
What is the SMILES notation for diphenylphosphorylbenzene;europium;4-hydroxy-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one?
The canonical SMILES for diphenylphosphorylbenzene;europium;4-hydroxy-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one is O=C(c1c(O)c2ccc3c4ccccc4sc3c2n(-c2ccc(-c3ccccc3)cc2)c1=O)C(F)(F)F.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.[Eu].
What is the InChIKey of diphenylphosphorylbenzene;europium;4-hydroxy-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one?
The InChIKey is OMPRVOPOWCRZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F3NO3S.C18H15OP.Eu/c30-29(31,32)27(35)23-25(34)21-15-14-20-19-8-4-5-9-22(19)37-26(20)24(21)33(28(23)36)18-12-10-17(11-13-18)16-6-2-1-3-7-16;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h1-15,34H;1-15H;.
What are the key properties of diphenylphosphorylbenzene;europium;4-hydroxy-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one?
diphenylphosphorylbenzene;europium;4-hydroxy-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one has a molecular weight of 945.77 g/mol, XLogP of 10.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylphosphorylbenzene;europium;4-hydroxy-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one is sourced from PubChem (CID 177066294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).