bis(cycloocta-1,5-diene);iridium;hexafluorophosphate

C16H24F6IrP- — CID 11656897

IUPACbis(cycloocta-1,5-diene);iridium;hexafluorophosphate
SMILESC1=CCCC=CCC1.C1=CCCC=CCC1.F[P-](F)(F)(F)(F)F.[Ir]
InChIInChI=1S/2C8H12.F6P.Ir/c2*1-2-4-6-8-7-5-3-1;1-7(2,3,4,5)6;/h2*1-2,7-8H,3-6H2;;/q;;-1;
InChIKeyUGBOMLBKNOQYGN-UHFFFAOYSA-N
MW553.55 g/mol
LogP8.73
Rot. Bonds

About bis(cycloocta-1,5-diene);iridium;hexafluorophosphate

bis(cycloocta-1,5-diene);iridium;hexafluorophosphate (PubChem CID 11656897) has the molecular formula C16H24F6IrP- and a molecular weight of 553.55 g/mol. Its IUPAC name is bis(cycloocta-1,5-diene);iridium;hexafluorophosphate.

Molecular Properties

Compound Namebis(cycloocta-1,5-diene);iridium;hexafluorophosphate
PubChem CID11656897
Molecular FormulaC16H24F6IrP-
Molecular Weight553.55 g/mol
Exact Mass554.12
IUPAC Namebis(cycloocta-1,5-diene);iridium;hexafluorophosphate
SMILESC1=CCCC=CCC1.C1=CCCC=CCC1.F[P-](F)(F)(F)(F)F.[Ir]
InChIInChI=1S/2C8H12.F6P.Ir/c2*1-2-4-6-8-7-5-3-1;1-7(2,3,4,5)6;/h2*1-2,7-8H,3-6H2;;/q;;-1;
InChIKeyUGBOMLBKNOQYGN-UHFFFAOYSA-N
XLogP8.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.55
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 bis(cycloocta-1,5-diene);iridium;hexafluorophosphate?
The IUPAC name of bis(cycloocta-1,5-diene);iridium;hexafluorophosphate (CID 11656897) is bis(cycloocta-1,5-diene);iridium;hexafluorophosphate.
What is the SMILES notation for bis(cycloocta-1,5-diene);iridium;hexafluorophosphate?
The canonical SMILES for bis(cycloocta-1,5-diene);iridium;hexafluorophosphate is C1=CCCC=CCC1.C1=CCCC=CCC1.F[P-](F)(F)(F)(F)F.[Ir].
What is the InChIKey of bis(cycloocta-1,5-diene);iridium;hexafluorophosphate?
The InChIKey is UGBOMLBKNOQYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H12.F6P.Ir/c2*1-2-4-6-8-7-5-3-1;1-7(2,3,4,5)6;/h2*1-2,7-8H,3-6H2;;/q;;-1;.
What are the key properties of bis(cycloocta-1,5-diene);iridium;hexafluorophosphate?
bis(cycloocta-1,5-diene);iridium;hexafluorophosphate has a molecular weight of 553.55 g/mol, XLogP of 8.73, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cycloocta-1,5-diene);iridium;hexafluorophosphate is sourced from PubChem (CID 11656897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).