CID 87618773

C13H9BF6O4Zn2 — CID 87618773

IUPAC—
SMILESOc1c(F)cc(F)cc1F.Oc1c(F)cc(F)cc1F.[B]C(O)O.[Zn].[Zn]
InChIInChI=1S/2C6H3F3O.CH3BO2.2Zn/c2*7-3-1-4(8)6(10)5(9)2-3;2-1(3)4;;/h2*1-2,10H;1,3-4H;;
InChIKeyOSUSIGOUCQYWMH-UHFFFAOYSA-N
MW484.79 g/mol
LogP2.04
Rot. Bonds

About CID 87618773

CID 87618773 (PubChem CID 87618773) has the molecular formula C13H9BF6O4Zn2 and a molecular weight of 484.79 g/mol.

Molecular Properties

Compound NameCID 87618773
PubChem CID87618773
Molecular FormulaC13H9BF6O4Zn2
Molecular Weight484.79 g/mol
Exact Mass481.91
IUPAC Name—
SMILESOc1c(F)cc(F)cc1F.Oc1c(F)cc(F)cc1F.[B]C(O)O.[Zn].[Zn]
InChIInChI=1S/2C6H3F3O.CH3BO2.2Zn/c2*7-3-1-4(8)6(10)5(9)2-3;2-1(3)4;;/h2*1-2,10H;1,3-4H;;
InChIKeyOSUSIGOUCQYWMH-UHFFFAOYSA-N
XLogP2.04
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.79
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87618773?
The IUPAC name of CID 87618773 (CID 87618773) is not available.
What is the SMILES notation for CID 87618773?
The canonical SMILES for CID 87618773 is Oc1c(F)cc(F)cc1F.Oc1c(F)cc(F)cc1F.[B]C(O)O.[Zn].[Zn].
What is the InChIKey of CID 87618773?
The InChIKey is OSUSIGOUCQYWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H3F3O.CH3BO2.2Zn/c2*7-3-1-4(8)6(10)5(9)2-3;2-1(3)4;;/h2*1-2,10H;1,3-4H;;.
What are the key properties of CID 87618773?
CID 87618773 has a molecular weight of 484.79 g/mol, XLogP of 2.04, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87618773 is sourced from PubChem (CID 87618773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).