CID 135047935

C14H15F6FeO4P- — CID 135047935

IUPAC—
SMILESCOC1=CC[C]2CCCCC2=C1.F[P-](F)(F)(F)(F)F.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C11H15O.3CO.F6P.Fe/c1-12-11-7-6-9-4-2-3-5-10(9)8-11;3*1-2;1-7(2,3,4,5)6;/h7-8H,2-6H2,1H3;;;;;/q;;;;-1;
InChIKeyVIAACBJVIGWJFY-UHFFFAOYSA-N
MW448.08 g/mol
LogP6.26
Rot. Bonds1

About CID 135047935

CID 135047935 (PubChem CID 135047935) has the molecular formula C14H15F6FeO4P- and a molecular weight of 448.08 g/mol.

Molecular Properties

Compound NameCID 135047935
PubChem CID135047935
Molecular FormulaC14H15F6FeO4P-
Molecular Weight448.08 g/mol
Exact Mass448.00
IUPAC Name—
SMILESCOC1=CC[C]2CCCCC2=C1.F[P-](F)(F)(F)(F)F.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C11H15O.3CO.F6P.Fe/c1-12-11-7-6-9-4-2-3-5-10(9)8-11;3*1-2;1-7(2,3,4,5)6;/h7-8H,2-6H2,1H3;;;;;/q;;;;-1;
InChIKeyVIAACBJVIGWJFY-UHFFFAOYSA-N
XLogP6.26
TPSA68.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.08
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze CID 135047935 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 135047935?
The IUPAC name of CID 135047935 (CID 135047935) is not available.
What is the SMILES notation for CID 135047935?
The canonical SMILES for CID 135047935 is COC1=CC[C]2CCCCC2=C1.F[P-](F)(F)(F)(F)F.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of CID 135047935?
The InChIKey is VIAACBJVIGWJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15O.3CO.F6P.Fe/c1-12-11-7-6-9-4-2-3-5-10(9)8-11;3*1-2;1-7(2,3,4,5)6;/h7-8H,2-6H2,1H3;;;;;/q;;;;-1;.
What are the key properties of CID 135047935?
CID 135047935 has a molecular weight of 448.08 g/mol, XLogP of 6.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135047935 is sourced from PubChem (CID 135047935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).