(4-bromo-2,6-dimethoxyphenyl)methyl-triphenylphosphanium chloride

C27H25BrClO2P — CID 166722612

IUPAC(4-bromo-2,6-dimethoxyphenyl)methyl-triphenylphosphanium chloride
SMILESCOc1cc(Br)cc(OC)c1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C27H25BrO2P.ClH/c1-29-26-18-21(28)19-27(30-2)25(26)20-31(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24;/h3-19H,20H2,1-2H3;1H/q+1;/p-1
InChIKeyHLJBAJHISMCCRE-UHFFFAOYSA-M
MW527.83 g/mol
LogP2.96
Rot. Bonds7

About (4-bromo-2,6-dimethoxyphenyl)methyl-triphenylphosphanium chloride

(4-bromo-2,6-dimethoxyphenyl)methyl-triphenylphosphanium chloride (PubChem CID 166722612) has the molecular formula C27H25BrClO2P and a molecular weight of 527.83 g/mol. Its IUPAC name is (4-bromo-2,6-dimethoxyphenyl)methyl-triphenylphosphanium chloride.

Molecular Properties

Compound Name(4-bromo-2,6-dimethoxyphenyl)methyl-triphenylphosphanium chloride
PubChem CID166722612
Molecular FormulaC27H25BrClO2P
Molecular Weight527.83 g/mol
Exact Mass526.05
IUPAC Name(4-bromo-2,6-dimethoxyphenyl)methyl-triphenylphosphanium chloride
SMILESCOc1cc(Br)cc(OC)c1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C27H25BrO2P.ClH/c1-29-26-18-21(28)19-27(30-2)25(26)20-31(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24;/h3-19H,20H2,1-2H3;1H/q+1;/p-1
InChIKeyHLJBAJHISMCCRE-UHFFFAOYSA-M
XLogP2.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.83
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bromo-2,6-dimethoxyphenyl)methyl-triphenylphosphanium chloride?
The IUPAC name of (4-bromo-2,6-dimethoxyphenyl)methyl-triphenylphosphanium chloride (CID 166722612) is (4-bromo-2,6-dimethoxyphenyl)methyl-triphenylphosphanium chloride.
What is the SMILES notation for (4-bromo-2,6-dimethoxyphenyl)methyl-triphenylphosphanium chloride?
The canonical SMILES for (4-bromo-2,6-dimethoxyphenyl)methyl-triphenylphosphanium chloride is COc1cc(Br)cc(OC)c1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of (4-bromo-2,6-dimethoxyphenyl)methyl-triphenylphosphanium chloride?
The InChIKey is HLJBAJHISMCCRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H25BrO2P.ClH/c1-29-26-18-21(28)19-27(30-2)25(26)20-31(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24;/h3-19H,20H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (4-bromo-2,6-dimethoxyphenyl)methyl-triphenylphosphanium chloride?
(4-bromo-2,6-dimethoxyphenyl)methyl-triphenylphosphanium chloride has a molecular weight of 527.83 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,6-dimethoxyphenyl)methyl-triphenylphosphanium chloride is sourced from PubChem (CID 166722612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).