1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one

C57H73EuF3O6P2 — CID 177066013

IUPAC1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one
SMILESCCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC.O=C(c1c(O)c2ccc3ccccc3c2oc1=O)C(F)(F)F.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.[Eu]
InChIInChI=1S/C24H51OP.C18H15OP.C15H7F3O4.Eu/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17,18)13(20)10-11(19)9-6-5-7-3-1-2-4-8(7)12(9)22-14(10)21;/h4-24H2,1-3H3;1-15H;1-6,19H;
InChIKeyKERDILSURDDLKY-UHFFFAOYSA-N
MW1125.11 g/mol
LogP16.15
Rot. Bonds25

About 1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one

1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one (PubChem CID 177066013) has the molecular formula C57H73EuF3O6P2 and a molecular weight of 1125.11 g/mol. Its IUPAC name is 1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one.

Molecular Properties

Compound Name1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one
PubChem CID177066013
Molecular FormulaC57H73EuF3O6P2
Molecular Weight1125.11 g/mol
Exact Mass1125.40
IUPAC Name1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one
SMILESCCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC.O=C(c1c(O)c2ccc3ccccc3c2oc1=O)C(F)(F)F.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.[Eu]
InChIInChI=1S/C24H51OP.C18H15OP.C15H7F3O4.Eu/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17,18)13(20)10-11(19)9-6-5-7-3-1-2-4-8(7)12(9)22-14(10)21;/h4-24H2,1-3H3;1-15H;1-6,19H;
InChIKeyKERDILSURDDLKY-UHFFFAOYSA-N
XLogP16.15
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.11
LogP ≤ 516.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

bis(diphenylphosphorylbenzene);europium;4-hydroxy-8-phenoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
CID 177066431
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
1-dibutylphosphorylbutane;4-ethyl-1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;europium;hydrate
CID 177066341
diphenylphosphorylbenzene;europium;1-hydroxy-4-phenyl-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;hydrate
CID 177066165
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
diphenylphosphorylbenzene;europium;3-(2,2,3,3,4,4,4-heptafluorobutanoyl)-4-hydroxy-1-phenylbenzo[h]quinolin-2-one
CID 177066162
1-dibutylphosphorylbutane;diphenylphosphorylbenzene
CID 174710140
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
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
1-bis(2-methylphenyl)phosphoryl-2-methylbenzene;1-ethyl-4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]quinolin-2-one;europium
CID 177066358

Frequently Asked Questions

What is the IUPAC name of 1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one?
The IUPAC name of 1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one (CID 177066013) is 1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one.
What is the SMILES notation for 1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one?
The canonical SMILES for 1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one is CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC.O=C(c1c(O)c2ccc3ccccc3c2oc1=O)C(F)(F)F.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.[Eu].
What is the InChIKey of 1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one?
The InChIKey is KERDILSURDDLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51OP.C18H15OP.C15H7F3O4.Eu/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17,18)13(20)10-11(19)9-6-5-7-3-1-2-4-8(7)12(9)22-14(10)21;/h4-24H2,1-3H3;1-15H;1-6,19H;.
What are the key properties of 1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one?
1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one has a molecular weight of 1125.11 g/mol, XLogP of 16.15, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one is sourced from PubChem (CID 177066013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).