1-dibutylphosphorylbutane;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one

C45H49EuF3O6P2 — CID 177066055

IUPAC1-dibutylphosphorylbutane;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one
SMILESCCCCP(=O)(CCCC)CCCC.O=C(c1c(O)c2c(ccc3ccccc32)oc1=O)C(F)(F)F.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.[Eu]
InChIInChI=1S/C18H15OP.C15H7F3O4.C12H27OP.Eu/c19-20(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)11-12(19)10-8-4-2-1-3-7(8)5-6-9(10)22-14(11)21;1-4-7-10-14(13,11-8-5-2)12-9-6-3;/h1-15H;1-6,19H;4-12H2,1-3H3;
InChIKeyTYULYEJMDRZBTA-UHFFFAOYSA-N
MW956.79 g/mol
LogP11.47
Rot. Bonds13

About 1-dibutylphosphorylbutane;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one

1-dibutylphosphorylbutane;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one (PubChem CID 177066055) has the molecular formula C45H49EuF3O6P2 and a molecular weight of 956.79 g/mol. Its IUPAC name is 1-dibutylphosphorylbutane;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-dibutylphosphorylbutane;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one
PubChem CID177066055
Molecular FormulaC45H49EuF3O6P2
Molecular Weight956.79 g/mol
Exact Mass957.22
IUPAC Name1-dibutylphosphorylbutane;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one
SMILESCCCCP(=O)(CCCC)CCCC.O=C(c1c(O)c2c(ccc3ccccc32)oc1=O)C(F)(F)F.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.[Eu]
InChIInChI=1S/C18H15OP.C15H7F3O4.C12H27OP.Eu/c19-20(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)11-12(19)10-8-4-2-1-3-7(8)5-6-9(10)22-14(11)21;1-4-7-10-14(13,11-8-5-2)12-9-6-3;/h1-15H;1-6,19H;4-12H2,1-3H3;
InChIKeyTYULYEJMDRZBTA-UHFFFAOYSA-N
XLogP11.47
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.79
LogP ≤ 511.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-dibutylphosphorylbutane;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one?
The IUPAC name of 1-dibutylphosphorylbutane;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one (CID 177066055) is 1-dibutylphosphorylbutane;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one.
What is the SMILES notation for 1-dibutylphosphorylbutane;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one?
The canonical SMILES for 1-dibutylphosphorylbutane;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one is CCCCP(=O)(CCCC)CCCC.O=C(c1c(O)c2c(ccc3ccccc32)oc1=O)C(F)(F)F.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.[Eu].
What is the InChIKey of 1-dibutylphosphorylbutane;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one?
The InChIKey is TYULYEJMDRZBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15OP.C15H7F3O4.C12H27OP.Eu/c19-20(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)11-12(19)10-8-4-2-1-3-7(8)5-6-9(10)22-14(11)21;1-4-7-10-14(13,11-8-5-2)12-9-6-3;/h1-15H;1-6,19H;4-12H2,1-3H3;.
What are the key properties of 1-dibutylphosphorylbutane;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one?
1-dibutylphosphorylbutane;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one has a molecular weight of 956.79 g/mol, XLogP of 11.47, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dibutylphosphorylbutane;diphenylphosphorylbenzene;europium;1-hydroxy-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one is sourced from PubChem (CID 177066055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).