CID 58894985

C39H28EuF3N2O2+ — CID 58894985

IUPAC—
SMILES[CH2-][n+]1ccc(-c2ccccc2)c2ccc3c(-c4ccccc4)ccnc3c21.[Eu].[H]/[O+]=C(/C=C(\O)C(F)(F)F)c1ccc2ccccc2c1
InChIInChI=1S/C25H18N2.C14H9F3O2.Eu/c1-27-17-15-21(19-10-6-3-7-11-19)23-13-12-22-20(18-8-4-2-5-9-18)14-16-26-24(22)25(23)27;15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11;/h2-17H,1H2;1-8,19H;/p+1/b;13-8-;
InChIKeyOICHPBPSICGESO-LDAMUGNJSA-O
MW765.62 g/mol
LogP9.39
Rot. Bonds4

About CID 58894985

CID 58894985 (PubChem CID 58894985) has the molecular formula C39H28EuF3N2O2+ and a molecular weight of 765.62 g/mol.

Molecular Properties

Compound NameCID 58894985
PubChem CID58894985
Molecular FormulaC39H28EuF3N2O2+
Molecular Weight765.62 g/mol
Exact Mass766.13
IUPAC Name—
SMILES[CH2-][n+]1ccc(-c2ccccc2)c2ccc3c(-c4ccccc4)ccnc3c21.[Eu].[H]/[O+]=C(/C=C(\O)C(F)(F)F)c1ccc2ccccc2c1
InChIInChI=1S/C25H18N2.C14H9F3O2.Eu/c1-27-17-15-21(19-10-6-3-7-11-19)23-13-12-22-20(18-8-4-2-5-9-18)14-16-26-24(22)25(23)27;15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11;/h2-17H,1H2;1-8,19H;/p+1/b;13-8-;
InChIKeyOICHPBPSICGESO-LDAMUGNJSA-O
XLogP9.39
TPSA58.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.62
LogP ≤ 59.39
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 58894985?
The IUPAC name of CID 58894985 (CID 58894985) is not available.
What is the SMILES notation for CID 58894985?
The canonical SMILES for CID 58894985 is [CH2-][n+]1ccc(-c2ccccc2)c2ccc3c(-c4ccccc4)ccnc3c21.[Eu].[H]/[O+]=C(/C=C(\O)C(F)(F)F)c1ccc2ccccc2c1.
What is the InChIKey of CID 58894985?
The InChIKey is OICHPBPSICGESO-LDAMUGNJSA-O. The full InChI is InChI=1S/C25H18N2.C14H9F3O2.Eu/c1-27-17-15-21(19-10-6-3-7-11-19)23-13-12-22-20(18-8-4-2-5-9-18)14-16-26-24(22)25(23)27;15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11;/h2-17H,1H2;1-8,19H;/p+1/b;13-8-;.
What are the key properties of CID 58894985?
CID 58894985 has a molecular weight of 765.62 g/mol, XLogP of 9.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58894985 is sourced from PubChem (CID 58894985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).