(5-hex-1-ynyloxolan-2-yl)-triphenylphosphanium tetrafluoroborate

C28H30BF4OP — CID 11533403

IUPAC(5-hex-1-ynyloxolan-2-yl)-triphenylphosphanium tetrafluoroborate
SMILESCCCCC#CC1CCC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)O1.F[B-](F)(F)F
InChIInChI=1S/C28H30OP.BF4/c1-2-3-4-8-15-24-22-23-28(29-24)30(25-16-9-5-10-17-25,26-18-11-6-12-19-26)27-20-13-7-14-21-27;2-1(3,4)5/h5-7,9-14,16-21,24,28H,2-4,22-23H2,1H3;/q+1;-1
InChIKeyXVCZKBJENQKULM-UHFFFAOYSA-N
MW500.33 g/mol
LogP6.98
Rot. Bonds6

About (5-hex-1-ynyloxolan-2-yl)-triphenylphosphanium tetrafluoroborate

(5-hex-1-ynyloxolan-2-yl)-triphenylphosphanium tetrafluoroborate (PubChem CID 11533403) has the molecular formula C28H30BF4OP and a molecular weight of 500.33 g/mol. Its IUPAC name is (5-hex-1-ynyloxolan-2-yl)-triphenylphosphanium tetrafluoroborate.

Molecular Properties

Compound Name(5-hex-1-ynyloxolan-2-yl)-triphenylphosphanium tetrafluoroborate
PubChem CID11533403
Molecular FormulaC28H30BF4OP
Molecular Weight500.33 g/mol
Exact Mass500.21
IUPAC Name(5-hex-1-ynyloxolan-2-yl)-triphenylphosphanium tetrafluoroborate
SMILESCCCCC#CC1CCC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)O1.F[B-](F)(F)F
InChIInChI=1S/C28H30OP.BF4/c1-2-3-4-8-15-24-22-23-28(29-24)30(25-16-9-5-10-17-25,26-18-11-6-12-19-26)27-20-13-7-14-21-27;2-1(3,4)5/h5-7,9-14,16-21,24,28H,2-4,22-23H2,1H3;/q+1;-1
InChIKeyXVCZKBJENQKULM-UHFFFAOYSA-N
XLogP6.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.33
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 13226363
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2-hex-1-ynyl-6-methoxyoxane
CID 10997936
dec-1-ynyl(diphenyl)sulfanium tetrafluoroborate
CID 11133350
[4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-triphenylphosphanium tetrafluoroborate
CID 90660915
carbon monoxide;cobalt;1,1,1-trifluorooct-3-yn-2-ylbenzene;tetrafluoroborate
CID 11017522
1,1'-biphenyl;pentanenitrile
CID 161141924
pentadec-2-ynyl(triphenyl)phosphanium
CID 21293733
3-hex-1-ynyl-2-phenylcyclohexan-1-one
CID 72778560
CID 10856570
CID 10856570
dodeca-3,6-diynyl(triphenyl)phosphanium
CID 10529473
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Frequently Asked Questions

What is the IUPAC name of (5-hex-1-ynyloxolan-2-yl)-triphenylphosphanium tetrafluoroborate?
The IUPAC name of (5-hex-1-ynyloxolan-2-yl)-triphenylphosphanium tetrafluoroborate (CID 11533403) is (5-hex-1-ynyloxolan-2-yl)-triphenylphosphanium tetrafluoroborate.
What is the SMILES notation for (5-hex-1-ynyloxolan-2-yl)-triphenylphosphanium tetrafluoroborate?
The canonical SMILES for (5-hex-1-ynyloxolan-2-yl)-triphenylphosphanium tetrafluoroborate is CCCCC#CC1CCC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)O1.F[B-](F)(F)F.
What is the InChIKey of (5-hex-1-ynyloxolan-2-yl)-triphenylphosphanium tetrafluoroborate?
The InChIKey is XVCZKBJENQKULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30OP.BF4/c1-2-3-4-8-15-24-22-23-28(29-24)30(25-16-9-5-10-17-25,26-18-11-6-12-19-26)27-20-13-7-14-21-27;2-1(3,4)5/h5-7,9-14,16-21,24,28H,2-4,22-23H2,1H3;/q+1;-1.
What are the key properties of (5-hex-1-ynyloxolan-2-yl)-triphenylphosphanium tetrafluoroborate?
(5-hex-1-ynyloxolan-2-yl)-triphenylphosphanium tetrafluoroborate has a molecular weight of 500.33 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hex-1-ynyloxolan-2-yl)-triphenylphosphanium tetrafluoroborate is sourced from PubChem (CID 11533403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).