CID 11374036

C17H20F6FeNP+ — CID 11374036

IUPAC—
SMILESC=CCN(CC=C)c1ccccc1.F[P-](F)(F)(F)(F)F.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C12H15N.C5H5.F6P.Fe/c1-3-10-13(11-4-2)12-8-6-5-7-9-12;1-2-4-5-3-1;1-7(2,3,4,5)6;/h3-9H,1-2,10-11H2;1-5H;;/q;;-1;+2
InChIKeyOXXYLUCZJJTLPC-UHFFFAOYSA-N
MW439.16 g/mol
LogP7.27
Rot. Bonds5

About CID 11374036

CID 11374036 (PubChem CID 11374036) has the molecular formula C17H20F6FeNP+ and a molecular weight of 439.16 g/mol.

Molecular Properties

Compound NameCID 11374036
PubChem CID11374036
Molecular FormulaC17H20F6FeNP+
Molecular Weight439.16 g/mol
Exact Mass439.06
IUPAC Name—
SMILESC=CCN(CC=C)c1ccccc1.F[P-](F)(F)(F)(F)F.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C12H15N.C5H5.F6P.Fe/c1-3-10-13(11-4-2)12-8-6-5-7-9-12;1-2-4-5-3-1;1-7(2,3,4,5)6;/h3-9H,1-2,10-11H2;1-5H;;/q;;-1;+2
InChIKeyOXXYLUCZJJTLPC-UHFFFAOYSA-N
XLogP7.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.16
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11374036?
The IUPAC name of CID 11374036 (CID 11374036) is not available.
What is the SMILES notation for CID 11374036?
The canonical SMILES for CID 11374036 is C=CCN(CC=C)c1ccccc1.F[P-](F)(F)(F)(F)F.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11374036?
The InChIKey is OXXYLUCZJJTLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C5H5.F6P.Fe/c1-3-10-13(11-4-2)12-8-6-5-7-9-12;1-2-4-5-3-1;1-7(2,3,4,5)6;/h3-9H,1-2,10-11H2;1-5H;;/q;;-1;+2.
What are the key properties of CID 11374036?
CID 11374036 has a molecular weight of 439.16 g/mol, XLogP of 7.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11374036 is sourced from PubChem (CID 11374036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).