CID 10952974

C26H26Cl2F12Fe2O3P2+2 — CID 10952974

IUPAC—
SMILESClc1cccc(OCCOCCOc2cccc(Cl)c2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Fe+2]
InChIInChI=1S/C16H16Cl2O3.2C5H5.2F6P.2Fe/c17-13-3-1-5-15(11-13)20-9-7-19-8-10-21-16-6-2-4-14(18)12-16;2*1-2-4-5-3-1;2*1-7(2,3,4,5)6;;/h1-6,11-12H,7-10H2;2*1-5H;;;;/q;;;2*-1;2*+2
InChIKeyBJBOEACOZMQILO-UHFFFAOYSA-N
MW859.01 g/mol
LogP13.27
Rot. Bonds8

About CID 10952974

CID 10952974 (PubChem CID 10952974) has the molecular formula C26H26Cl2F12Fe2O3P2+2 and a molecular weight of 859.01 g/mol.

Molecular Properties

Compound NameCID 10952974
PubChem CID10952974
Molecular FormulaC26H26Cl2F12Fe2O3P2+2
Molecular Weight859.01 g/mol
Exact Mass857.92
IUPAC Name—
SMILESClc1cccc(OCCOCCOc2cccc(Cl)c2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Fe+2]
InChIInChI=1S/C16H16Cl2O3.2C5H5.2F6P.2Fe/c17-13-3-1-5-15(11-13)20-9-7-19-8-10-21-16-6-2-4-14(18)12-16;2*1-2-4-5-3-1;2*1-7(2,3,4,5)6;;/h1-6,11-12H,7-10H2;2*1-5H;;;;/q;;;2*-1;2*+2
InChIKeyBJBOEACOZMQILO-UHFFFAOYSA-N
XLogP13.27
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.01
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 10952974?
The IUPAC name of CID 10952974 (CID 10952974) is not available.
What is the SMILES notation for CID 10952974?
The canonical SMILES for CID 10952974 is Clc1cccc(OCCOCCOc2cccc(Cl)c2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Fe+2].
What is the InChIKey of CID 10952974?
The InChIKey is BJBOEACOZMQILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2O3.2C5H5.2F6P.2Fe/c17-13-3-1-5-15(11-13)20-9-7-19-8-10-21-16-6-2-4-14(18)12-16;2*1-2-4-5-3-1;2*1-7(2,3,4,5)6;;/h1-6,11-12H,7-10H2;2*1-5H;;;;/q;;;2*-1;2*+2.
What are the key properties of CID 10952974?
CID 10952974 has a molecular weight of 859.01 g/mol, XLogP of 13.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10952974 is sourced from PubChem (CID 10952974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).