CID 58894994

C22H18EuF3N2O2S+ — CID 58894994

IUPAC—
SMILES[CH2-][n+]1cccc2ccc3cccnc3c21.[Eu].[H]/[O+]=C(/C=C(\O)C(F)(F)F)c1ccc(C)s1
InChIInChI=1S/C13H10N2.C9H7F3O2S.Eu/c1-15-9-3-5-11-7-6-10-4-2-8-14-12(10)13(11)15;1-5-2-3-7(15-5)6(13)4-8(14)9(10,11)12;/h2-9H,1H2;2-4,14H,1H3;/p+1/b;8-4-;
InChIKeyHRZRUMUCNNONFP-DDUQGMKCSA-O
MW583.42 g/mol
LogP5.27
Rot. Bonds2

About CID 58894994

CID 58894994 (PubChem CID 58894994) has the molecular formula C22H18EuF3N2O2S+ and a molecular weight of 583.42 g/mol.

Molecular Properties

Compound NameCID 58894994
PubChem CID58894994
Molecular FormulaC22H18EuF3N2O2S+
Molecular Weight583.42 g/mol
Exact Mass584.02
IUPAC Name—
SMILES[CH2-][n+]1cccc2ccc3cccnc3c21.[Eu].[H]/[O+]=C(/C=C(\O)C(F)(F)F)c1ccc(C)s1
InChIInChI=1S/C13H10N2.C9H7F3O2S.Eu/c1-15-9-3-5-11-7-6-10-4-2-8-14-12(10)13(11)15;1-5-2-3-7(15-5)6(13)4-8(14)9(10,11)12;/h2-9H,1H2;2-4,14H,1H3;/p+1/b;8-4-;
InChIKeyHRZRUMUCNNONFP-DDUQGMKCSA-O
XLogP5.27
TPSA58.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.42
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 CID 58894994?
The IUPAC name of CID 58894994 (CID 58894994) is not available.
What is the SMILES notation for CID 58894994?
The canonical SMILES for CID 58894994 is [CH2-][n+]1cccc2ccc3cccnc3c21.[Eu].[H]/[O+]=C(/C=C(\O)C(F)(F)F)c1ccc(C)s1.
What is the InChIKey of CID 58894994?
The InChIKey is HRZRUMUCNNONFP-DDUQGMKCSA-O. The full InChI is InChI=1S/C13H10N2.C9H7F3O2S.Eu/c1-15-9-3-5-11-7-6-10-4-2-8-14-12(10)13(11)15;1-5-2-3-7(15-5)6(13)4-8(14)9(10,11)12;/h2-9H,1H2;2-4,14H,1H3;/p+1/b;8-4-;.
What are the key properties of CID 58894994?
CID 58894994 has a molecular weight of 583.42 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58894994 is sourced from PubChem (CID 58894994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).