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

C16H24BF4Ir- — CID 2734561

IUPACbis(cycloocta-1,5-diene);iridium;tetrafluoroborate
SMILESC1=CCCC=CCC1.C1=CCCC=CCC1.F[B-](F)(F)F.[Ir]
InChIInChI=1S/2C8H12.BF4.Ir/c2*1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h2*1-2,7-8H,3-6H2;;/q;;-1;
InChIKeyZFVHFEXIVQSRNV-UHFFFAOYSA-N
MW495.39 g/mol
LogP6.64
Rot. Bonds

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

bis(cycloocta-1,5-diene);iridium;tetrafluoroborate (PubChem CID 2734561) has the molecular formula C16H24BF4Ir- and a molecular weight of 495.39 g/mol. Its IUPAC name is bis(cycloocta-1,5-diene);iridium;tetrafluoroborate.

Molecular Properties

Compound Namebis(cycloocta-1,5-diene);iridium;tetrafluoroborate
PubChem CID2734561
Molecular FormulaC16H24BF4Ir-
Molecular Weight495.39 g/mol
Exact Mass496.15
IUPAC Namebis(cycloocta-1,5-diene);iridium;tetrafluoroborate
SMILESC1=CCCC=CCC1.C1=CCCC=CCC1.F[B-](F)(F)F.[Ir]
InChIInChI=1S/2C8H12.BF4.Ir/c2*1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h2*1-2,7-8H,3-6H2;;/q;;-1;
InChIKeyZFVHFEXIVQSRNV-UHFFFAOYSA-N
XLogP6.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.39
LogP ≤ 56.64
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 bis(cycloocta-1,5-diene);iridium;tetrafluoroborate?
The IUPAC name of bis(cycloocta-1,5-diene);iridium;tetrafluoroborate (CID 2734561) is bis(cycloocta-1,5-diene);iridium;tetrafluoroborate.
What is the SMILES notation for bis(cycloocta-1,5-diene);iridium;tetrafluoroborate?
The canonical SMILES for bis(cycloocta-1,5-diene);iridium;tetrafluoroborate is C1=CCCC=CCC1.C1=CCCC=CCC1.F[B-](F)(F)F.[Ir].
What is the InChIKey of bis(cycloocta-1,5-diene);iridium;tetrafluoroborate?
The InChIKey is ZFVHFEXIVQSRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H12.BF4.Ir/c2*1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h2*1-2,7-8H,3-6H2;;/q;;-1;.
What are the key properties of bis(cycloocta-1,5-diene);iridium;tetrafluoroborate?
bis(cycloocta-1,5-diene);iridium;tetrafluoroborate has a molecular weight of 495.39 g/mol, XLogP of 6.64, 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;tetrafluoroborate is sourced from PubChem (CID 2734561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).