(3-bromo-1-phenylpropyl)-triphenylphosphanium bromide

C27H25Br2P — CID 57375855

IUPAC(3-bromo-1-phenylpropyl)-triphenylphosphanium bromide
SMILESBrCCC(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C27H25BrP.BrH/c28-22-21-27(23-13-5-1-6-14-23)29(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26;/h1-20,27H,21-22H2;1H/q+1;/p-1
InChIKeyUQFITGXOWSLIOB-UHFFFAOYSA-M
MW540.28 g/mol
LogP3.51
Rot. Bonds7

About (3-bromo-1-phenylpropyl)-triphenylphosphanium bromide

(3-bromo-1-phenylpropyl)-triphenylphosphanium bromide (PubChem CID 57375855) has the molecular formula C27H25Br2P and a molecular weight of 540.28 g/mol. Its IUPAC name is (3-bromo-1-phenylpropyl)-triphenylphosphanium bromide.

Molecular Properties

Compound Name(3-bromo-1-phenylpropyl)-triphenylphosphanium bromide
PubChem CID57375855
Molecular FormulaC27H25Br2P
Molecular Weight540.28 g/mol
Exact Mass538.01
IUPAC Name(3-bromo-1-phenylpropyl)-triphenylphosphanium bromide
SMILESBrCCC(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C27H25BrP.BrH/c28-22-21-27(23-13-5-1-6-14-23)29(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26;/h1-20,27H,21-22H2;1H/q+1;/p-1
InChIKeyUQFITGXOWSLIOB-UHFFFAOYSA-M
XLogP3.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.28
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

triphenyl(1-phenylnonyl)phosphanium bromide
CID 90019945
[(1R)-2-hydroxy-1-phenylethyl]-triphenylphosphanium
CID 98159698
(2-carboxy-1-phenylethyl)-triphenylphosphanium bromide
CID 45048009
3-phenyl-3-triphenylphosphaniumylpropanoate
CID 11189067
4-bromo-2-phenylbutanenitrile
CID 21424265
5-bromo-3-phenylpentan-1-ol
CID 66988261
(3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium
CID 3492868
(5-bromo-1,1,1-trifluoropentan-3-yl)benzene
CID 54284721
(3-bromo-1-phenoxypropyl)benzene
CID 140974911
triphenyl(2-triphenylphosphaniumylethyl)phosphanium dibromide
CID 2785215
8-bromooctyl(triphenyl)phosphanium
CID 11991463
5-bromopentyl(triphenyl)phosphanium
CID 53436148

Frequently Asked Questions

What is the IUPAC name of (3-bromo-1-phenylpropyl)-triphenylphosphanium bromide?
The IUPAC name of (3-bromo-1-phenylpropyl)-triphenylphosphanium bromide (CID 57375855) is (3-bromo-1-phenylpropyl)-triphenylphosphanium bromide.
What is the SMILES notation for (3-bromo-1-phenylpropyl)-triphenylphosphanium bromide?
The canonical SMILES for (3-bromo-1-phenylpropyl)-triphenylphosphanium bromide is BrCCC(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of (3-bromo-1-phenylpropyl)-triphenylphosphanium bromide?
The InChIKey is UQFITGXOWSLIOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H25BrP.BrH/c28-22-21-27(23-13-5-1-6-14-23)29(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26;/h1-20,27H,21-22H2;1H/q+1;/p-1.
What are the key properties of (3-bromo-1-phenylpropyl)-triphenylphosphanium bromide?
(3-bromo-1-phenylpropyl)-triphenylphosphanium bromide has a molecular weight of 540.28 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-1-phenylpropyl)-triphenylphosphanium bromide is sourced from PubChem (CID 57375855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).