CID 10951288

C22H27F6FeOP- — CID 10951288

IUPAC—
SMILESC=CCC(CC=C)(CC=C)c1ccc(OC)cc1.F[P-](F)(F)(F)(F)F.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C17H22O.C5H5.F6P.Fe/c1-5-12-17(13-6-2,14-7-3)15-8-10-16(18-4)11-9-15;1-2-4-5-3-1;1-7(2,3,4,5)6;/h5-11H,1-3,12-14H2,4H3;1-5H;;/q;;-1;
InChIKeyZSBSUPKADMJVDQ-UHFFFAOYSA-N
MW508.26 g/mol
LogP9.06
Rot. Bonds8

About CID 10951288

CID 10951288 (PubChem CID 10951288) has the molecular formula C22H27F6FeOP- and a molecular weight of 508.26 g/mol.

Molecular Properties

Compound NameCID 10951288
PubChem CID10951288
Molecular FormulaC22H27F6FeOP-
Molecular Weight508.26 g/mol
Exact Mass508.11
IUPAC Name—
SMILESC=CCC(CC=C)(CC=C)c1ccc(OC)cc1.F[P-](F)(F)(F)(F)F.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C17H22O.C5H5.F6P.Fe/c1-5-12-17(13-6-2,14-7-3)15-8-10-16(18-4)11-9-15;1-2-4-5-3-1;1-7(2,3,4,5)6;/h5-11H,1-3,12-14H2,4H3;1-5H;;/q;;-1;
InChIKeyZSBSUPKADMJVDQ-UHFFFAOYSA-N
XLogP9.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.26
LogP ≤ 59.06
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 10951288?
The IUPAC name of CID 10951288 (CID 10951288) is not available.
What is the SMILES notation for CID 10951288?
The canonical SMILES for CID 10951288 is C=CCC(CC=C)(CC=C)c1ccc(OC)cc1.F[P-](F)(F)(F)(F)F.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 10951288?
The InChIKey is ZSBSUPKADMJVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O.C5H5.F6P.Fe/c1-5-12-17(13-6-2,14-7-3)15-8-10-16(18-4)11-9-15;1-2-4-5-3-1;1-7(2,3,4,5)6;/h5-11H,1-3,12-14H2,4H3;1-5H;;/q;;-1;.
What are the key properties of CID 10951288?
CID 10951288 has a molecular weight of 508.26 g/mol, XLogP of 9.06, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10951288 is sourced from PubChem (CID 10951288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).