cycloocta-1,3-diene;nickel(2+);ditetrafluoroborate

C8H12B2F8Ni — CID 173357014

IUPACcycloocta-1,3-diene;nickel(2+);ditetrafluoroborate
SMILESC1=CCCCCC=C1.F[B-](F)(F)F.F[B-](F)(F)F.[Ni+2]
InChIInChI=1S/C8H12.2BF4.Ni/c1-2-4-6-8-7-5-3-1;2*2-1(3,4)5;/h1-4H,5-8H2;;;/q;2*-1;+2
InChIKeyWAQTUTDXVHDUOG-UHFFFAOYSA-N
MW340.49 g/mol
LogP5.27
Rot. Bonds

About cycloocta-1,3-diene;nickel(2+);ditetrafluoroborate

cycloocta-1,3-diene;nickel(2+);ditetrafluoroborate (PubChem CID 173357014) has the molecular formula C8H12B2F8Ni and a molecular weight of 340.49 g/mol. Its IUPAC name is cycloocta-1,3-diene;nickel(2+);ditetrafluoroborate.

Molecular Properties

Compound Namecycloocta-1,3-diene;nickel(2+);ditetrafluoroborate
PubChem CID173357014
Molecular FormulaC8H12B2F8Ni
Molecular Weight340.49 g/mol
Exact Mass340.04
IUPAC Namecycloocta-1,3-diene;nickel(2+);ditetrafluoroborate
SMILESC1=CCCCCC=C1.F[B-](F)(F)F.F[B-](F)(F)F.[Ni+2]
InChIInChI=1S/C8H12.2BF4.Ni/c1-2-4-6-8-7-5-3-1;2*2-1(3,4)5;/h1-4H,5-8H2;;;/q;2*-1;+2
InChIKeyWAQTUTDXVHDUOG-UHFFFAOYSA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.49
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

benzene;cycloocta-1,3-diene;hydron;rhodium;tetrafluoroborate
CID 157481687
(1E,3E)-cycloocta-1,3-diene
CID 6330372
(1E,3E)-cycloundeca-1,3-diene
CID 12636669
(3Z,5Z,7Z,9E,11E,13E,15Z,17E,19E,21E,23Z)-cyclooctacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene
CID 173020706
(3Z)-cyclodocosa-1,3-diene
CID 173020815
(1Z,3E,5E,7Z,9E)-cyclotetradeca-1,3,5,7,9-pentaene
CID 173043953
(1Z,3Z)-cyclotricosa-1,3-diene
CID 162365220
cyclooctadeca-1,3-diene
CID 54378792
(1Z)-cyclononadeca-1,3-diene
CID 173020870
cyclotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene
CID 91803237
(1Z)-cyclononacosa-1,3-diene
CID 162365218
(1Z,3Z,5Z,7Z,9Z,11Z)-cyclohexadeca-1,3,5,7,9,11-hexaene
CID 172907233

Frequently Asked Questions

What is the IUPAC name of cycloocta-1,3-diene;nickel(2+);ditetrafluoroborate?
The IUPAC name of cycloocta-1,3-diene;nickel(2+);ditetrafluoroborate (CID 173357014) is cycloocta-1,3-diene;nickel(2+);ditetrafluoroborate.
What is the SMILES notation for cycloocta-1,3-diene;nickel(2+);ditetrafluoroborate?
The canonical SMILES for cycloocta-1,3-diene;nickel(2+);ditetrafluoroborate is C1=CCCCCC=C1.F[B-](F)(F)F.F[B-](F)(F)F.[Ni+2].
What is the InChIKey of cycloocta-1,3-diene;nickel(2+);ditetrafluoroborate?
The InChIKey is WAQTUTDXVHDUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12.2BF4.Ni/c1-2-4-6-8-7-5-3-1;2*2-1(3,4)5;/h1-4H,5-8H2;;;/q;2*-1;+2.
What are the key properties of cycloocta-1,3-diene;nickel(2+);ditetrafluoroborate?
cycloocta-1,3-diene;nickel(2+);ditetrafluoroborate has a molecular weight of 340.49 g/mol, XLogP of 5.27, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cycloocta-1,3-diene;nickel(2+);ditetrafluoroborate is sourced from PubChem (CID 173357014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).