5,6-dimethyl-1,10-phenanthroline;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one

C29H19EuF3N2O4 — CID 177066449

IUPAC5,6-dimethyl-1,10-phenanthroline;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one
SMILESCc1c(C)c2cccnc2c2ncccc12.O=C(c1c(O)c2ccc3ccccc3c2oc1=O)C(F)(F)F.[Eu]
InChIInChI=1S/C15H7F3O4.C14H12N2.Eu/c16-15(17,18)13(20)10-11(19)9-6-5-7-3-1-2-4-8(7)12(9)22-14(10)21;1-9-10(2)12-6-4-8-16-14(12)13-11(9)5-3-7-15-13;/h1-6,19H;3-8H,1-2H3;
InChIKeyIMKCAKFXOGEZBJ-UHFFFAOYSA-N
MW668.44 g/mol
LogP6.80
Rot. Bonds1

About 5,6-dimethyl-1,10-phenanthroline;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one

5,6-dimethyl-1,10-phenanthroline;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one (PubChem CID 177066449) has the molecular formula C29H19EuF3N2O4 and a molecular weight of 668.44 g/mol. Its IUPAC name is 5,6-dimethyl-1,10-phenanthroline;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one.

Molecular Properties

Compound Name5,6-dimethyl-1,10-phenanthroline;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one
PubChem CID177066449
Molecular FormulaC29H19EuF3N2O4
Molecular Weight668.44 g/mol
Exact Mass669.05
IUPAC Name5,6-dimethyl-1,10-phenanthroline;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one
SMILESCc1c(C)c2cccnc2c2ncccc12.O=C(c1c(O)c2ccc3ccccc3c2oc1=O)C(F)(F)F.[Eu]
InChIInChI=1S/C15H7F3O4.C14H12N2.Eu/c16-15(17,18)13(20)10-11(19)9-6-5-7-3-1-2-4-8(7)12(9)22-14(10)21;1-9-10(2)12-6-4-8-16-14(12)13-11(9)5-3-7-15-13;/h1-6,19H;3-8H,1-2H3;
InChIKeyIMKCAKFXOGEZBJ-UHFFFAOYSA-N
XLogP6.80
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.44
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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 5,6-dimethyl-1,10-phenanthroline;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one?
The IUPAC name of 5,6-dimethyl-1,10-phenanthroline;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one (CID 177066449) is 5,6-dimethyl-1,10-phenanthroline;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one.
What is the SMILES notation for 5,6-dimethyl-1,10-phenanthroline;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one?
The canonical SMILES for 5,6-dimethyl-1,10-phenanthroline;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one is Cc1c(C)c2cccnc2c2ncccc12.O=C(c1c(O)c2ccc3ccccc3c2oc1=O)C(F)(F)F.[Eu].
What is the InChIKey of 5,6-dimethyl-1,10-phenanthroline;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one?
The InChIKey is IMKCAKFXOGEZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F3O4.C14H12N2.Eu/c16-15(17,18)13(20)10-11(19)9-6-5-7-3-1-2-4-8(7)12(9)22-14(10)21;1-9-10(2)12-6-4-8-16-14(12)13-11(9)5-3-7-15-13;/h1-6,19H;3-8H,1-2H3;.
What are the key properties of 5,6-dimethyl-1,10-phenanthroline;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one?
5,6-dimethyl-1,10-phenanthroline;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one has a molecular weight of 668.44 g/mol, XLogP of 6.80, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-1,10-phenanthroline;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one is sourced from PubChem (CID 177066449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).