[cyclohexyl(pentan-3-yl)phosphoryl]cyclohexane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one

C46H71EuF3O6P2 — CID 177066050

IUPAC[cyclohexyl(pentan-3-yl)phosphoryl]cyclohexane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
SMILESCCC(CC)P(=O)(C1CCCCC1)C1CCCCC1.O=C(c1c(O)c2ccccc2oc1=O)C(F)(F)F.O=P(C1CCCCC1)(C1CCCCC1)C1CCCCC1.[Eu]
InChIInChI=1S/C18H33OP.C17H33OP.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;1-3-15(4-2)19(18,16-11-7-5-8-12-16)17-13-9-6-10-14-17;12-11(13,14)9(16)7-8(15)5-3-1-2-4-6(5)18-10(7)17;/h16-18H,1-15H2;15-17H,3-14H2,1-2H3;1-4,15H;
InChIKeyDZOZEJDFDFSQCI-UHFFFAOYSA-N
MW990.97 g/mol
LogP14.79
Rot. Bonds9

About [cyclohexyl(pentan-3-yl)phosphoryl]cyclohexane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one

[cyclohexyl(pentan-3-yl)phosphoryl]cyclohexane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one (PubChem CID 177066050) has the molecular formula C46H71EuF3O6P2 and a molecular weight of 990.97 g/mol. Its IUPAC name is [cyclohexyl(pentan-3-yl)phosphoryl]cyclohexane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one.

Molecular Properties

Compound Name[cyclohexyl(pentan-3-yl)phosphoryl]cyclohexane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
PubChem CID177066050
Molecular FormulaC46H71EuF3O6P2
Molecular Weight990.97 g/mol
Exact Mass991.39
IUPAC Name[cyclohexyl(pentan-3-yl)phosphoryl]cyclohexane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
SMILESCCC(CC)P(=O)(C1CCCCC1)C1CCCCC1.O=C(c1c(O)c2ccccc2oc1=O)C(F)(F)F.O=P(C1CCCCC1)(C1CCCCC1)C1CCCCC1.[Eu]
InChIInChI=1S/C18H33OP.C17H33OP.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;1-3-15(4-2)19(18,16-11-7-5-8-12-16)17-13-9-6-10-14-17;12-11(13,14)9(16)7-8(15)5-3-1-2-4-6(5)18-10(7)17;/h16-18H,1-15H2;15-17H,3-14H2,1-2H3;1-4,15H;
InChIKeyDZOZEJDFDFSQCI-UHFFFAOYSA-N
XLogP14.79
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.97
LogP ≤ 514.79
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 [cyclohexyl(pentan-3-yl)phosphoryl]cyclohexane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one?
The IUPAC name of [cyclohexyl(pentan-3-yl)phosphoryl]cyclohexane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one (CID 177066050) is [cyclohexyl(pentan-3-yl)phosphoryl]cyclohexane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one.
What is the SMILES notation for [cyclohexyl(pentan-3-yl)phosphoryl]cyclohexane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one?
The canonical SMILES for [cyclohexyl(pentan-3-yl)phosphoryl]cyclohexane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one is CCC(CC)P(=O)(C1CCCCC1)C1CCCCC1.O=C(c1c(O)c2ccccc2oc1=O)C(F)(F)F.O=P(C1CCCCC1)(C1CCCCC1)C1CCCCC1.[Eu].
What is the InChIKey of [cyclohexyl(pentan-3-yl)phosphoryl]cyclohexane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one?
The InChIKey is DZOZEJDFDFSQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33OP.C17H33OP.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;1-3-15(4-2)19(18,16-11-7-5-8-12-16)17-13-9-6-10-14-17;12-11(13,14)9(16)7-8(15)5-3-1-2-4-6(5)18-10(7)17;/h16-18H,1-15H2;15-17H,3-14H2,1-2H3;1-4,15H;.
What are the key properties of [cyclohexyl(pentan-3-yl)phosphoryl]cyclohexane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one?
[cyclohexyl(pentan-3-yl)phosphoryl]cyclohexane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one has a molecular weight of 990.97 g/mol, XLogP of 14.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexyl(pentan-3-yl)phosphoryl]cyclohexane;dicyclohexylphosphorylcyclohexane;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one is sourced from PubChem (CID 177066050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).