dodeca-3,6-diynyl(triphenyl)phosphanium

C30H32P+ — CID 10529473

IUPACdodeca-3,6-diynyl(triphenyl)phosphanium
SMILESCCCCCC#CCC#CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H32P/c1-2-3-4-5-6-7-8-9-10-20-27-31(28-21-14-11-15-22-28,29-23-16-12-17-24-29)30-25-18-13-19-26-30/h11-19,21-26H,2-5,8,20,27H2,1H3/q+1
InChIKeyLYXMPQSPZSSYEQ-UHFFFAOYSA-N
MW423.56 g/mol
LogP6.35
Rot. Bonds8

About dodeca-3,6-diynyl(triphenyl)phosphanium

dodeca-3,6-diynyl(triphenyl)phosphanium (PubChem CID 10529473) has the molecular formula C30H32P+ and a molecular weight of 423.56 g/mol. Its IUPAC name is dodeca-3,6-diynyl(triphenyl)phosphanium.

Molecular Properties

Compound Namedodeca-3,6-diynyl(triphenyl)phosphanium
PubChem CID10529473
Molecular FormulaC30H32P+
Molecular Weight423.56 g/mol
Exact Mass423.22
IUPAC Namedodeca-3,6-diynyl(triphenyl)phosphanium
SMILESCCCCCC#CCC#CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H32P/c1-2-3-4-5-6-7-8-9-10-20-27-31(28-21-14-11-15-22-28,29-23-16-12-17-24-29)30-25-18-13-19-26-30/h11-19,21-26H,2-5,8,20,27H2,1H3/q+1
InChIKeyLYXMPQSPZSSYEQ-UHFFFAOYSA-N
XLogP6.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

pentadec-2-ynyl(triphenyl)phosphanium
CID 21293733
hexyl(triphenyl)phosphanium
CID 2724570
dodecyl(triphenyl)phosphanium iodide
CID 22245251
triphenyl(undecyl)phosphanium chloride
CID 22921220
dodecyl(triphenyl)phosphanium fluoride
CID 88725542
nonyl(triphenyl)phosphanium;phosphane;bromide
CID 174988859
butyl(triphenyl)phosphanium;phosphane;chloride
CID 172806882
nonyl(triphenyl)phosphanium;trichlorozinc(1-)
CID 19420228
heptadeca-4,7,10-triyne
CID 171715223
[(E)-non-5-en-3-ynyl]-triphenylphosphanium
CID 11476770
triphenyl(tetradecyl)phosphanium phenoxide
CID 18356136
octyl(triphenyl)phosphanium phenoxide
CID 18355967

Frequently Asked Questions

What is the IUPAC name of dodeca-3,6-diynyl(triphenyl)phosphanium?
The IUPAC name of dodeca-3,6-diynyl(triphenyl)phosphanium (CID 10529473) is dodeca-3,6-diynyl(triphenyl)phosphanium.
What is the SMILES notation for dodeca-3,6-diynyl(triphenyl)phosphanium?
The canonical SMILES for dodeca-3,6-diynyl(triphenyl)phosphanium is CCCCCC#CCC#CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of dodeca-3,6-diynyl(triphenyl)phosphanium?
The InChIKey is LYXMPQSPZSSYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32P/c1-2-3-4-5-6-7-8-9-10-20-27-31(28-21-14-11-15-22-28,29-23-16-12-17-24-29)30-25-18-13-19-26-30/h11-19,21-26H,2-5,8,20,27H2,1H3/q+1.
What are the key properties of dodeca-3,6-diynyl(triphenyl)phosphanium?
dodeca-3,6-diynyl(triphenyl)phosphanium has a molecular weight of 423.56 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodeca-3,6-diynyl(triphenyl)phosphanium is sourced from PubChem (CID 10529473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).