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

C53H71EuF3O6P2 — CID 177066003

IUPAC1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
SMILESCCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC.O=C(c1c(O)c2ccccc2oc1=O)C(F)(F)F.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.[Eu]
InChIInChI=1S/C24H51OP.C18H15OP.C11H5F3O4.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;12-11(13,14)9(16)7-8(15)5-3-1-2-4-6(5)18-10(7)17;/h4-24H2,1-3H3;1-15H;1-4,15H;
InChIKeySLNSXFHOUDMNAV-UHFFFAOYSA-N
MW1075.05 g/mol
LogP15.00
Rot. Bonds25

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

1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one (PubChem CID 177066003) has the molecular formula C53H71EuF3O6P2 and a molecular weight of 1075.05 g/mol. Its IUPAC name is 1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one.

Molecular Properties

Compound Name1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
PubChem CID177066003
Molecular FormulaC53H71EuF3O6P2
Molecular Weight1075.05 g/mol
Exact Mass1075.39
IUPAC Name1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
SMILESCCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC.O=C(c1c(O)c2ccccc2oc1=O)C(F)(F)F.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.[Eu]
InChIInChI=1S/C24H51OP.C18H15OP.C11H5F3O4.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;12-11(13,14)9(16)7-8(15)5-3-1-2-4-6(5)18-10(7)17;/h4-24H2,1-3H3;1-15H;1-4,15H;
InChIKeySLNSXFHOUDMNAV-UHFFFAOYSA-N
XLogP15.00
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.05
LogP ≤ 515.00
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one?
The IUPAC name of 1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one (CID 177066003) is 1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one.
What is the SMILES notation for 1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one?
The canonical SMILES for 1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one is CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC.O=C(c1c(O)c2ccccc2oc1=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)chromen-2-one?
The InChIKey is SLNSXFHOUDMNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51OP.C18H15OP.C11H5F3O4.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;12-11(13,14)9(16)7-8(15)5-3-1-2-4-6(5)18-10(7)17;/h4-24H2,1-3H3;1-15H;1-4,15H;.
What are the key properties of 1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one?
1-dioctylphosphoryloctane;diphenylphosphorylbenzene;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one has a molecular weight of 1075.05 g/mol, XLogP of 15.00, 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)chromen-2-one is sourced from PubChem (CID 177066003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).