6-(4-butylphenyl)hexyl-triphenylphosphanium

C34H40P+ — CID 129304665

IUPAC6-(4-butylphenyl)hexyl-triphenylphosphanium
SMILESCCCCc1ccc(CCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H40P/c1-2-3-17-30-25-27-31(28-26-30)18-9-4-5-16-29-35(32-19-10-6-11-20-32,33-21-12-7-13-22-33)34-23-14-8-15-24-34/h6-8,10-15,19-28H,2-5,9,16-18,29H2,1H3/q+1
InChIKeyQRSBLVRCQKBCQX-UHFFFAOYSA-N
MW479.67 g/mol
LogP8.13
Rot. Bonds13

About 6-(4-butylphenyl)hexyl-triphenylphosphanium

6-(4-butylphenyl)hexyl-triphenylphosphanium (PubChem CID 129304665) has the molecular formula C34H40P+ and a molecular weight of 479.67 g/mol. Its IUPAC name is 6-(4-butylphenyl)hexyl-triphenylphosphanium.

Molecular Properties

Compound Name6-(4-butylphenyl)hexyl-triphenylphosphanium
PubChem CID129304665
Molecular FormulaC34H40P+
Molecular Weight479.67 g/mol
Exact Mass479.29
IUPAC Name6-(4-butylphenyl)hexyl-triphenylphosphanium
SMILESCCCCc1ccc(CCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H40P/c1-2-3-17-30-25-27-31(28-26-30)18-9-4-5-16-29-35(32-19-10-6-11-20-32,33-21-12-7-13-22-33)34-23-14-8-15-24-34/h6-8,10-15,19-28H,2-5,9,16-18,29H2,1H3/q+1
InChIKeyQRSBLVRCQKBCQX-UHFFFAOYSA-N
XLogP8.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 58.13
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'}

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Related Compounds

triphenyl(11-phenylundecyl)phosphanium
CID 23583359
hexyl(triphenyl)phosphanium
CID 2724570
(4-nonylphenyl)methyl-triphenylphosphanium
CID 21284846
(4-octylphenyl)methyl-triphenylphosphanium;hydrobromide
CID 175114821
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
[4-(4-nonylphenyl)phenyl]methyl-triphenylphosphanium bromide
CID 19863171
butyl(triphenyl)phosphanium;phosphane;chloride
CID 172806882
nonyl(triphenyl)phosphanium;trichlorozinc(1-)
CID 19420228
triphenyl(tetradecyl)phosphanium phenoxide
CID 18356136

Frequently Asked Questions

What is the IUPAC name of 6-(4-butylphenyl)hexyl-triphenylphosphanium?
The IUPAC name of 6-(4-butylphenyl)hexyl-triphenylphosphanium (CID 129304665) is 6-(4-butylphenyl)hexyl-triphenylphosphanium.
What is the SMILES notation for 6-(4-butylphenyl)hexyl-triphenylphosphanium?
The canonical SMILES for 6-(4-butylphenyl)hexyl-triphenylphosphanium is CCCCc1ccc(CCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 6-(4-butylphenyl)hexyl-triphenylphosphanium?
The InChIKey is QRSBLVRCQKBCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40P/c1-2-3-17-30-25-27-31(28-26-30)18-9-4-5-16-29-35(32-19-10-6-11-20-32,33-21-12-7-13-22-33)34-23-14-8-15-24-34/h6-8,10-15,19-28H,2-5,9,16-18,29H2,1H3/q+1.
What are the key properties of 6-(4-butylphenyl)hexyl-triphenylphosphanium?
6-(4-butylphenyl)hexyl-triphenylphosphanium has a molecular weight of 479.67 g/mol, XLogP of 8.13, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butylphenyl)hexyl-triphenylphosphanium is sourced from PubChem (CID 129304665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).