[3-(bromomethyl)phenyl]methyl-triphenylphosphanium bromide

C26H23Br2P — CID 22269430

IUPAC[3-(bromomethyl)phenyl]methyl-triphenylphosphanium bromide
SMILESBrCc1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-]
InChIInChI=1S/C26H23BrP.BrH/c27-20-22-11-10-12-23(19-22)21-28(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26;/h1-19H,20-21H2;1H/q+1;/p-1
InChIKeyFJWFZQIEGHAMIZ-UHFFFAOYSA-M
MW526.25 g/mol
LogP3.08
Rot. Bonds6

About [3-(bromomethyl)phenyl]methyl-triphenylphosphanium bromide

[3-(bromomethyl)phenyl]methyl-triphenylphosphanium bromide (PubChem CID 22269430) has the molecular formula C26H23Br2P and a molecular weight of 526.25 g/mol. Its IUPAC name is [3-(bromomethyl)phenyl]methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name[3-(bromomethyl)phenyl]methyl-triphenylphosphanium bromide
PubChem CID22269430
Molecular FormulaC26H23Br2P
Molecular Weight526.25 g/mol
Exact Mass523.99
IUPAC Name[3-(bromomethyl)phenyl]methyl-triphenylphosphanium bromide
SMILESBrCc1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-]
InChIInChI=1S/C26H23BrP.BrH/c27-20-22-11-10-12-23(19-22)21-28(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26;/h1-19H,20-21H2;1H/q+1;/p-1
InChIKeyFJWFZQIEGHAMIZ-UHFFFAOYSA-M
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.25
LogP ≤ 53.08
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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Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)phenyl]methyl-triphenylphosphanium bromide?
The IUPAC name of [3-(bromomethyl)phenyl]methyl-triphenylphosphanium bromide (CID 22269430) is [3-(bromomethyl)phenyl]methyl-triphenylphosphanium bromide.
What is the SMILES notation for [3-(bromomethyl)phenyl]methyl-triphenylphosphanium bromide?
The canonical SMILES for [3-(bromomethyl)phenyl]methyl-triphenylphosphanium bromide is BrCc1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-].
What is the InChIKey of [3-(bromomethyl)phenyl]methyl-triphenylphosphanium bromide?
The InChIKey is FJWFZQIEGHAMIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H23BrP.BrH/c27-20-22-11-10-12-23(19-22)21-28(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26;/h1-19H,20-21H2;1H/q+1;/p-1.
What are the key properties of [3-(bromomethyl)phenyl]methyl-triphenylphosphanium bromide?
[3-(bromomethyl)phenyl]methyl-triphenylphosphanium bromide has a molecular weight of 526.25 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)phenyl]methyl-triphenylphosphanium bromide is sourced from PubChem (CID 22269430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).