1-dibutylphosphorylbutane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one

C41H65EuF3O6P2 — CID 177066043

IUPAC1-dibutylphosphorylbutane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
SMILESCCCCP(=O)(CCCC)CCCC.O=C(c1c(O)c2ccccc2oc1=O)C(F)(F)F.O=P(C1CCCCC1)(C1CCCCC1)C1CCCCC1.[Eu]
InChIInChI=1S/C18H33OP.C12H27OP.C11H5F3O4.Eu/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-7-10-14(13,11-8-5-2)12-9-6-3;12-11(13,14)9(16)7-8(15)5-3-1-2-4-6(5)18-10(7)17;/h16-18H,1-15H2;4-12H2,1-3H3;1-4,15H;
InChIKeyAFJBDXVBZYMTAW-UHFFFAOYSA-N
MW924.87 g/mol
LogP13.34
Rot. Bonds13

About 1-dibutylphosphorylbutane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one

1-dibutylphosphorylbutane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one (PubChem CID 177066043) has the molecular formula C41H65EuF3O6P2 and a molecular weight of 924.87 g/mol. Its IUPAC name is 1-dibutylphosphorylbutane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one.

Molecular Properties

Compound Name1-dibutylphosphorylbutane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
PubChem CID177066043
Molecular FormulaC41H65EuF3O6P2
Molecular Weight924.87 g/mol
Exact Mass925.34
IUPAC Name1-dibutylphosphorylbutane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
SMILESCCCCP(=O)(CCCC)CCCC.O=C(c1c(O)c2ccccc2oc1=O)C(F)(F)F.O=P(C1CCCCC1)(C1CCCCC1)C1CCCCC1.[Eu]
InChIInChI=1S/C18H33OP.C12H27OP.C11H5F3O4.Eu/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-7-10-14(13,11-8-5-2)12-9-6-3;12-11(13,14)9(16)7-8(15)5-3-1-2-4-6(5)18-10(7)17;/h16-18H,1-15H2;4-12H2,1-3H3;1-4,15H;
InChIKeyAFJBDXVBZYMTAW-UHFFFAOYSA-N
XLogP13.34
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.87
LogP ≤ 513.34
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-dibutylphosphorylbutane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one?
The IUPAC name of 1-dibutylphosphorylbutane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one (CID 177066043) is 1-dibutylphosphorylbutane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one.
What is the SMILES notation for 1-dibutylphosphorylbutane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one?
The canonical SMILES for 1-dibutylphosphorylbutane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one is CCCCP(=O)(CCCC)CCCC.O=C(c1c(O)c2ccccc2oc1=O)C(F)(F)F.O=P(C1CCCCC1)(C1CCCCC1)C1CCCCC1.[Eu].
What is the InChIKey of 1-dibutylphosphorylbutane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one?
The InChIKey is AFJBDXVBZYMTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33OP.C12H27OP.C11H5F3O4.Eu/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-7-10-14(13,11-8-5-2)12-9-6-3;12-11(13,14)9(16)7-8(15)5-3-1-2-4-6(5)18-10(7)17;/h16-18H,1-15H2;4-12H2,1-3H3;1-4,15H;.
What are the key properties of 1-dibutylphosphorylbutane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one?
1-dibutylphosphorylbutane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one has a molecular weight of 924.87 g/mol, XLogP of 13.34, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dibutylphosphorylbutane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one is sourced from PubChem (CID 177066043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).