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

C16H26BF4O- — CID 173157446

IUPACbis(cycloocta-1,5-diene);tetrafluoroborate;hydrate
SMILESC1=CCCC=CCC1.C1=CCCC=CCC1.F[B-](F)(F)F.O
InChIInChI=1S/2C8H12.BF4.H2O/c2*1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h2*1-2,7-8H,3-6H2;;1H2/q;;-1;
InChIKeyKUAQIKBKZGPFQY-UHFFFAOYSA-N
MW321.19 g/mol
LogP5.82
Rot. Bonds

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

bis(cycloocta-1,5-diene);tetrafluoroborate;hydrate (PubChem CID 173157446) has the molecular formula C16H26BF4O- and a molecular weight of 321.19 g/mol. Its IUPAC name is bis(cycloocta-1,5-diene);tetrafluoroborate;hydrate.

Molecular Properties

Compound Namebis(cycloocta-1,5-diene);tetrafluoroborate;hydrate
PubChem CID173157446
Molecular FormulaC16H26BF4O-
Molecular Weight321.19 g/mol
Exact Mass321.20
IUPAC Namebis(cycloocta-1,5-diene);tetrafluoroborate;hydrate
SMILESC1=CCCC=CCC1.C1=CCCC=CCC1.F[B-](F)(F)F.O
InChIInChI=1S/2C8H12.BF4.H2O/c2*1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h2*1-2,7-8H,3-6H2;;1H2/q;;-1;
InChIKeyKUAQIKBKZGPFQY-UHFFFAOYSA-N
XLogP5.82
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.19
LogP ≤ 55.82
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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Related Compounds

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CID 161139684
bis(acetonitrile);(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate
CID 11132655
bis((1Z,5Z)-cycloocta-1,5-diene);methylsulfinylmethane;bis(rhodium);ditetrafluoroborate
CID 139184917
(1Z,5Z)-cycloocta-1,5-diene;bis(piperidine);rhodium;tetrafluoroborate
CID 11081138
cycloocta-1,5-diene;bis(iridium)
CID 158477680
cyclododeca-1,5,9-triene;nickel
CID 72956495
(5Z)-cycloocta-1,5-diene;bis(iridium)
CID 173000003
bis(cycloocta-1,5-diene);ruthenium
CID 158609135
(1Z)-cycloocta-1,5-diene;cycloocta-1,5-diene;rhodium(2+);tetrafluoroborate
CID 173304745
[(eta4-1,5-Cyclooctadiene)IrIbis-(1,3-dimethylimidazol-2-ylidene)]BF4
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CID 173357014

Frequently Asked Questions

What is the IUPAC name of bis(cycloocta-1,5-diene);tetrafluoroborate;hydrate?
The IUPAC name of bis(cycloocta-1,5-diene);tetrafluoroborate;hydrate (CID 173157446) is bis(cycloocta-1,5-diene);tetrafluoroborate;hydrate.
What is the SMILES notation for bis(cycloocta-1,5-diene);tetrafluoroborate;hydrate?
The canonical SMILES for bis(cycloocta-1,5-diene);tetrafluoroborate;hydrate is C1=CCCC=CCC1.C1=CCCC=CCC1.F[B-](F)(F)F.O.
What is the InChIKey of bis(cycloocta-1,5-diene);tetrafluoroborate;hydrate?
The InChIKey is KUAQIKBKZGPFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H12.BF4.H2O/c2*1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h2*1-2,7-8H,3-6H2;;1H2/q;;-1;.
What are the key properties of bis(cycloocta-1,5-diene);tetrafluoroborate;hydrate?
bis(cycloocta-1,5-diene);tetrafluoroborate;hydrate has a molecular weight of 321.19 g/mol, XLogP of 5.82, 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);tetrafluoroborate;hydrate is sourced from PubChem (CID 173157446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).