2-(4,5-dimethyl-2-pyridinyl)-4,5-dimethylpyridine;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one

C29H23EuF3N2O4 — CID 177066257

IUPAC2-(4,5-dimethyl-2-pyridinyl)-4,5-dimethylpyridine;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one
SMILESCc1cnc(-c2cc(C)c(C)cn2)cc1C.O=C(c1c(O)c2ccc3ccccc3c2oc1=O)C(F)(F)F.[Eu]
InChIInChI=1S/C15H7F3O4.C14H16N2.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;1-9-5-13(15-7-11(9)3)14-6-10(2)12(4)8-16-14;/h1-6,19H;5-8H,1-4H3;
InChIKeyIZUVRXPINCQSTK-UHFFFAOYSA-N
MW672.47 g/mol
LogP6.77
Rot. Bonds2

About 2-(4,5-dimethyl-2-pyridinyl)-4,5-dimethylpyridine;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one

2-(4,5-dimethyl-2-pyridinyl)-4,5-dimethylpyridine;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one (PubChem CID 177066257) has the molecular formula C29H23EuF3N2O4 and a molecular weight of 672.47 g/mol. Its IUPAC name is 2-(4,5-dimethyl-2-pyridinyl)-4,5-dimethylpyridine;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one.

Molecular Properties

Compound Name2-(4,5-dimethyl-2-pyridinyl)-4,5-dimethylpyridine;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one
PubChem CID177066257
Molecular FormulaC29H23EuF3N2O4
Molecular Weight672.47 g/mol
Exact Mass673.08
IUPAC Name2-(4,5-dimethyl-2-pyridinyl)-4,5-dimethylpyridine;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one
SMILESCc1cnc(-c2cc(C)c(C)cn2)cc1C.O=C(c1c(O)c2ccc3ccccc3c2oc1=O)C(F)(F)F.[Eu]
InChIInChI=1S/C15H7F3O4.C14H16N2.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;1-9-5-13(15-7-11(9)3)14-6-10(2)12(4)8-16-14;/h1-6,19H;5-8H,1-4H3;
InChIKeyIZUVRXPINCQSTK-UHFFFAOYSA-N
XLogP6.77
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.47
LogP ≤ 56.77
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 2-(4,5-dimethyl-2-pyridinyl)-4,5-dimethylpyridine;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one?
The IUPAC name of 2-(4,5-dimethyl-2-pyridinyl)-4,5-dimethylpyridine;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one (CID 177066257) is 2-(4,5-dimethyl-2-pyridinyl)-4,5-dimethylpyridine;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one.
What is the SMILES notation for 2-(4,5-dimethyl-2-pyridinyl)-4,5-dimethylpyridine;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one?
The canonical SMILES for 2-(4,5-dimethyl-2-pyridinyl)-4,5-dimethylpyridine;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one is Cc1cnc(-c2cc(C)c(C)cn2)cc1C.O=C(c1c(O)c2ccc3ccccc3c2oc1=O)C(F)(F)F.[Eu].
What is the InChIKey of 2-(4,5-dimethyl-2-pyridinyl)-4,5-dimethylpyridine;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one?
The InChIKey is IZUVRXPINCQSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F3O4.C14H16N2.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;1-9-5-13(15-7-11(9)3)14-6-10(2)12(4)8-16-14;/h1-6,19H;5-8H,1-4H3;.
What are the key properties of 2-(4,5-dimethyl-2-pyridinyl)-4,5-dimethylpyridine;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one?
2-(4,5-dimethyl-2-pyridinyl)-4,5-dimethylpyridine;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one has a molecular weight of 672.47 g/mol, XLogP of 6.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-2-pyridinyl)-4,5-dimethylpyridine;europium;4-hydroxy-3-(2,2,2-trifluoroacetyl)benzo[h]chromen-2-one is sourced from PubChem (CID 177066257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).