(4-methylphenyl)methyl-triphenylphosphanium bromide

C26H24BrP — CID 11797662

IUPAC(4-methylphenyl)methyl-triphenylphosphanium bromide
SMILESCc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C26H24P.BrH/c1-22-17-19-23(20-18-22)21-27(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;/h2-20H,21H2,1H3;1H/q+1;/p-1
InChIKeyCEEKCHGNKYVTTM-UHFFFAOYSA-M
MW447.36 g/mol
LogP2.49
Rot. Bonds5

About (4-methylphenyl)methyl-triphenylphosphanium bromide

(4-methylphenyl)methyl-triphenylphosphanium bromide (PubChem CID 11797662) has the molecular formula C26H24BrP and a molecular weight of 447.36 g/mol. Its IUPAC name is (4-methylphenyl)methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name(4-methylphenyl)methyl-triphenylphosphanium bromide
PubChem CID11797662
Molecular FormulaC26H24BrP
Molecular Weight447.36 g/mol
Exact Mass446.08
IUPAC Name(4-methylphenyl)methyl-triphenylphosphanium bromide
SMILESCc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C26H24P.BrH/c1-22-17-19-23(20-18-22)21-27(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;/h2-20H,21H2,1H3;1H/q+1;/p-1
InChIKeyCEEKCHGNKYVTTM-UHFFFAOYSA-M
XLogP2.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl-triphenylphosphanium bromide?
The IUPAC name of (4-methylphenyl)methyl-triphenylphosphanium bromide (CID 11797662) is (4-methylphenyl)methyl-triphenylphosphanium bromide.
What is the SMILES notation for (4-methylphenyl)methyl-triphenylphosphanium bromide?
The canonical SMILES for (4-methylphenyl)methyl-triphenylphosphanium bromide is Cc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Br-].
What is the InChIKey of (4-methylphenyl)methyl-triphenylphosphanium bromide?
The InChIKey is CEEKCHGNKYVTTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24P.BrH/c1-22-17-19-23(20-18-22)21-27(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;/h2-20H,21H2,1H3;1H/q+1;/p-1.
What are the key properties of (4-methylphenyl)methyl-triphenylphosphanium bromide?
(4-methylphenyl)methyl-triphenylphosphanium bromide has a molecular weight of 447.36 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl-triphenylphosphanium bromide is sourced from PubChem (CID 11797662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).