CID 58894989

C21H16EuF3N2O2S+ — CID 58894989

IUPAC—
SMILES[CH2-][n+]1cccc2ccc3cccnc3c21.[Eu].[H]/[O+]=C(/C=C(\O)C(F)(F)F)c1cccs1
InChIInChI=1S/C13H10N2.C8H5F3O2S.Eu/c1-15-9-3-5-11-7-6-10-4-2-8-14-12(10)13(11)15;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h2-9H,1H2;1-4,13H;/p+1/b;7-4-;
InChIKeyKBYPAEUGCZIRSA-XTXOHDESSA-O
MW569.40 g/mol
LogP4.96
Rot. Bonds2

About CID 58894989

CID 58894989 (PubChem CID 58894989) has the molecular formula C21H16EuF3N2O2S+ and a molecular weight of 569.40 g/mol.

Molecular Properties

Compound NameCID 58894989
PubChem CID58894989
Molecular FormulaC21H16EuF3N2O2S+
Molecular Weight569.40 g/mol
Exact Mass570.01
IUPAC Name—
SMILES[CH2-][n+]1cccc2ccc3cccnc3c21.[Eu].[H]/[O+]=C(/C=C(\O)C(F)(F)F)c1cccs1
InChIInChI=1S/C13H10N2.C8H5F3O2S.Eu/c1-15-9-3-5-11-7-6-10-4-2-8-14-12(10)13(11)15;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h2-9H,1H2;1-4,13H;/p+1/b;7-4-;
InChIKeyKBYPAEUGCZIRSA-XTXOHDESSA-O
XLogP4.96
TPSA58.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.40
LogP ≤ 54.96
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 58894989?
The IUPAC name of CID 58894989 (CID 58894989) is not available.
What is the SMILES notation for CID 58894989?
The canonical SMILES for CID 58894989 is [CH2-][n+]1cccc2ccc3cccnc3c21.[Eu].[H]/[O+]=C(/C=C(\O)C(F)(F)F)c1cccs1.
What is the InChIKey of CID 58894989?
The InChIKey is KBYPAEUGCZIRSA-XTXOHDESSA-O. The full InChI is InChI=1S/C13H10N2.C8H5F3O2S.Eu/c1-15-9-3-5-11-7-6-10-4-2-8-14-12(10)13(11)15;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h2-9H,1H2;1-4,13H;/p+1/b;7-4-;.
What are the key properties of CID 58894989?
CID 58894989 has a molecular weight of 569.40 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58894989 is sourced from PubChem (CID 58894989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).