CID 72970824

C11H17BF4Pd- — CID 72970824

IUPAC—
SMILESC1=CCCC=CCC1.F[B-](F)(F)F.[CH2][CH][CH2].[Pd]
InChIInChI=1S/C8H12.C3H5.BF4.Pd/c1-2-4-6-8-7-5-3-1;1-3-2;2-1(3,4)5;/h1-2,7-8H,3-6H2;3H,1-2H2;;/q;;-1;
InChIKeyPJXRHMPRZBVUOG-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.83
Rot. Bonds

About CID 72970824

CID 72970824 (PubChem CID 72970824) has the molecular formula C11H17BF4Pd- and a molecular weight of 342.48 g/mol.

Molecular Properties

Compound NameCID 72970824
PubChem CID72970824
Molecular FormulaC11H17BF4Pd-
Molecular Weight342.48 g/mol
Exact Mass342.04
IUPAC Name—
SMILESC1=CCCC=CCC1.F[B-](F)(F)F.[CH2][CH][CH2].[Pd]
InChIInChI=1S/C8H12.C3H5.BF4.Pd/c1-2-4-6-8-7-5-3-1;1-3-2;2-1(3,4)5;/h1-2,7-8H,3-6H2;3H,1-2H2;;/q;;-1;
InChIKeyPJXRHMPRZBVUOG-UHFFFAOYSA-N
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 72970824?
The IUPAC name of CID 72970824 (CID 72970824) is not available.
What is the SMILES notation for CID 72970824?
The canonical SMILES for CID 72970824 is C1=CCCC=CCC1.F[B-](F)(F)F.[CH2][CH][CH2].[Pd].
What is the InChIKey of CID 72970824?
The InChIKey is PJXRHMPRZBVUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12.C3H5.BF4.Pd/c1-2-4-6-8-7-5-3-1;1-3-2;2-1(3,4)5;/h1-2,7-8H,3-6H2;3H,1-2H2;;/q;;-1;.
What are the key properties of CID 72970824?
CID 72970824 has a molecular weight of 342.48 g/mol, XLogP of 4.83, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72970824 is sourced from PubChem (CID 72970824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).