2-[3-(4-phenoxybutyl)phenyl]ethyl-triphenylphosphanium

C36H36OP+ — CID 19755692

IUPAC2-[3-(4-phenoxybutyl)phenyl]ethyl-triphenylphosphanium
SMILESc1ccc(OCCCCc2cccc(CC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C36H36OP/c1-5-19-33(20-6-1)37-28-14-13-16-31-17-15-18-32(30-31)27-29-38(34-21-7-2-8-22-34,35-23-9-3-10-24-35)36-25-11-4-12-26-36/h1-12,15,17-26,30H,13-14,16,27-29H2/q+1
InChIKeyGQJVJZHVQNWZKB-UHFFFAOYSA-N
MW515.66 g/mol
LogP7.62
Rot. Bonds12

About 2-[3-(4-phenoxybutyl)phenyl]ethyl-triphenylphosphanium

2-[3-(4-phenoxybutyl)phenyl]ethyl-triphenylphosphanium (PubChem CID 19755692) has the molecular formula C36H36OP+ and a molecular weight of 515.66 g/mol. Its IUPAC name is 2-[3-(4-phenoxybutyl)phenyl]ethyl-triphenylphosphanium.

Molecular Properties

Compound Name2-[3-(4-phenoxybutyl)phenyl]ethyl-triphenylphosphanium
PubChem CID19755692
Molecular FormulaC36H36OP+
Molecular Weight515.66 g/mol
Exact Mass515.25
IUPAC Name2-[3-(4-phenoxybutyl)phenyl]ethyl-triphenylphosphanium
SMILESc1ccc(OCCCCc2cccc(CC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C36H36OP/c1-5-19-33(20-6-1)37-28-14-13-16-31-17-15-18-32(30-31)27-29-38(34-21-7-2-8-22-34,35-23-9-3-10-24-35)36-25-11-4-12-26-36/h1-12,15,17-26,30H,13-14,16,27-29H2/q+1
InChIKeyGQJVJZHVQNWZKB-UHFFFAOYSA-N
XLogP7.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[2-[3-(5-phenylpentyl)phenyl]ethyl]phosphanium
CID 19755680
6-phenoxyhexyl(triphenyl)phosphanium
CID 71515133
[4-(5-phenoxypentyl)phenyl]methyl-triphenylphosphanium
CID 19755661
triphenyl-[[4-(4-phenylbutoxy)phenyl]methyl]phosphanium
CID 23124762
triphenyl(11-phenylundecyl)phosphanium
CID 23583359
1,4-bis(6-phenoxyhexyl)benzene
CID 86175301
triphenyl(2-phenylethyl)phosphanium chloride
CID 88746248
[4-(4-phenoxybutoxy)phenyl]methyl-triphenylphosphanium chloride
CID 23124752
1-chloro-3-(3-phenoxypropyl)benzene
CID 141357822
1-[6-methyl-5-[4-(4-phenylbutoxy)phenyl]heptyl]-3-(3-phenylpropoxy)benzene
CID 67798064
3-(6-phenylhexoxy)phenol
CID 54079626
(1R)-1-[3-(4-phenylbutoxy)phenyl]ethanamine
CID 104893811

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-phenoxybutyl)phenyl]ethyl-triphenylphosphanium?
The IUPAC name of 2-[3-(4-phenoxybutyl)phenyl]ethyl-triphenylphosphanium (CID 19755692) is 2-[3-(4-phenoxybutyl)phenyl]ethyl-triphenylphosphanium.
What is the SMILES notation for 2-[3-(4-phenoxybutyl)phenyl]ethyl-triphenylphosphanium?
The canonical SMILES for 2-[3-(4-phenoxybutyl)phenyl]ethyl-triphenylphosphanium is c1ccc(OCCCCc2cccc(CC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1.
What is the InChIKey of 2-[3-(4-phenoxybutyl)phenyl]ethyl-triphenylphosphanium?
The InChIKey is GQJVJZHVQNWZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36OP/c1-5-19-33(20-6-1)37-28-14-13-16-31-17-15-18-32(30-31)27-29-38(34-21-7-2-8-22-34,35-23-9-3-10-24-35)36-25-11-4-12-26-36/h1-12,15,17-26,30H,13-14,16,27-29H2/q+1.
What are the key properties of 2-[3-(4-phenoxybutyl)phenyl]ethyl-triphenylphosphanium?
2-[3-(4-phenoxybutyl)phenyl]ethyl-triphenylphosphanium has a molecular weight of 515.66 g/mol, XLogP of 7.62, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-phenoxybutyl)phenyl]ethyl-triphenylphosphanium is sourced from PubChem (CID 19755692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).