CID 58894981

C27H20EuF3N2O2+ — CID 58894981

IUPAC—
SMILES[CH2-][n+]1cccc2ccc3cccnc3c21.[Eu].[H]/[O+]=C(/C=C(\O)C(F)(F)F)c1ccc2ccccc2c1
InChIInChI=1S/C14H9F3O2.C13H10N2.Eu/c15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11;1-15-9-3-5-11-7-6-10-4-2-8-14-12(10)13(11)15;/h1-8,19H;2-9H,1H2;/p+1/b13-8-;;
InChIKeyYTPXNSLFDAYELI-KEZMYAPCSA-O
MW613.43 g/mol
LogP6.05
Rot. Bonds2

About CID 58894981

CID 58894981 (PubChem CID 58894981) has the molecular formula C27H20EuF3N2O2+ and a molecular weight of 613.43 g/mol.

Molecular Properties

Compound NameCID 58894981
PubChem CID58894981
Molecular FormulaC27H20EuF3N2O2+
Molecular Weight613.43 g/mol
Exact Mass614.07
IUPAC Name—
SMILES[CH2-][n+]1cccc2ccc3cccnc3c21.[Eu].[H]/[O+]=C(/C=C(\O)C(F)(F)F)c1ccc2ccccc2c1
InChIInChI=1S/C14H9F3O2.C13H10N2.Eu/c15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11;1-15-9-3-5-11-7-6-10-4-2-8-14-12(10)13(11)15;/h1-8,19H;2-9H,1H2;/p+1/b13-8-;;
InChIKeyYTPXNSLFDAYELI-KEZMYAPCSA-O
XLogP6.05
TPSA58.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.43
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 58894981?
The IUPAC name of CID 58894981 (CID 58894981) is not available.
What is the SMILES notation for CID 58894981?
The canonical SMILES for CID 58894981 is [CH2-][n+]1cccc2ccc3cccnc3c21.[Eu].[H]/[O+]=C(/C=C(\O)C(F)(F)F)c1ccc2ccccc2c1.
What is the InChIKey of CID 58894981?
The InChIKey is YTPXNSLFDAYELI-KEZMYAPCSA-O. The full InChI is InChI=1S/C14H9F3O2.C13H10N2.Eu/c15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11;1-15-9-3-5-11-7-6-10-4-2-8-14-12(10)13(11)15;/h1-8,19H;2-9H,1H2;/p+1/b13-8-;;.
What are the key properties of CID 58894981?
CID 58894981 has a molecular weight of 613.43 g/mol, XLogP of 6.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58894981 is sourced from PubChem (CID 58894981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).