(2,6-dibromo-4-methoxy-3-methylphenyl)methyl-triphenylphosphanium chloride

C27H24Br2ClOP — CID 88763718

IUPAC(2,6-dibromo-4-methoxy-3-methylphenyl)methyl-triphenylphosphanium chloride
SMILESCOc1cc(Br)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(Br)c1C.[Cl-]
InChIInChI=1S/C27H24Br2OP.ClH/c1-20-26(30-2)18-25(28)24(27(20)29)19-31(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;/h3-18H,19H2,1-2H3;1H/q+1;/p-1
InChIKeyYNBJMSWPOSWJFY-UHFFFAOYSA-M
MW590.72 g/mol
LogP4.03
Rot. Bonds6

About (2,6-dibromo-4-methoxy-3-methylphenyl)methyl-triphenylphosphanium chloride

(2,6-dibromo-4-methoxy-3-methylphenyl)methyl-triphenylphosphanium chloride (PubChem CID 88763718) has the molecular formula C27H24Br2ClOP and a molecular weight of 590.72 g/mol. Its IUPAC name is (2,6-dibromo-4-methoxy-3-methylphenyl)methyl-triphenylphosphanium chloride.

Molecular Properties

Compound Name(2,6-dibromo-4-methoxy-3-methylphenyl)methyl-triphenylphosphanium chloride
PubChem CID88763718
Molecular FormulaC27H24Br2ClOP
Molecular Weight590.72 g/mol
Exact Mass587.96
IUPAC Name(2,6-dibromo-4-methoxy-3-methylphenyl)methyl-triphenylphosphanium chloride
SMILESCOc1cc(Br)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(Br)c1C.[Cl-]
InChIInChI=1S/C27H24Br2OP.ClH/c1-20-26(30-2)18-25(28)24(27(20)29)19-31(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;/h3-18H,19H2,1-2H3;1H/q+1;/p-1
InChIKeyYNBJMSWPOSWJFY-UHFFFAOYSA-M
XLogP4.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.72
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium
CID 161133355
(2-chloro-4-methoxy-3,6-dimethylphenyl)methyl-triphenylphosphanium
CID 86735157
(6-bromo-2-hydroxy-3-methoxyphenyl)methyl-triphenylphosphanium
CID 86655560
(2-methoxyphenyl)methyl-triphenylphosphanium;hydrobromide
CID 175467384
(4-methoxy-2,3-dimethylphenyl)methyl-triphenylphosphanium
CID 87697377
triphenyl-[(3,4,5-trimethoxyphenyl)methyl]phosphanium chloride
CID 10552678
triphenyl-[(2,4,5-trimethoxyphenyl)methyl]phosphanium;chloride;hydrate
CID 139062047
(2-amino-6-methoxyphenyl)methyl-triphenylphosphanium
CID 10227540
(2,6-dichloro-4-methoxyphenyl)methyl-triphenylphosphanium chloride
CID 86735150
(2,6-dichloro-3-methoxyphenyl)methyl-triphenylphosphanium
CID 87899067
triphenyl-[(3,4,5-trimethoxyphenyl)methyl]phosphanium;hydrochloride
CID 126958760
triphenyl-[(2,3,6-trimethyl-4-propoxyphenyl)methyl]phosphanium
CID 86735910

Frequently Asked Questions

What is the IUPAC name of (2,6-dibromo-4-methoxy-3-methylphenyl)methyl-triphenylphosphanium chloride?
The IUPAC name of (2,6-dibromo-4-methoxy-3-methylphenyl)methyl-triphenylphosphanium chloride (CID 88763718) is (2,6-dibromo-4-methoxy-3-methylphenyl)methyl-triphenylphosphanium chloride.
What is the SMILES notation for (2,6-dibromo-4-methoxy-3-methylphenyl)methyl-triphenylphosphanium chloride?
The canonical SMILES for (2,6-dibromo-4-methoxy-3-methylphenyl)methyl-triphenylphosphanium chloride is COc1cc(Br)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(Br)c1C.[Cl-].
What is the InChIKey of (2,6-dibromo-4-methoxy-3-methylphenyl)methyl-triphenylphosphanium chloride?
The InChIKey is YNBJMSWPOSWJFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24Br2OP.ClH/c1-20-26(30-2)18-25(28)24(27(20)29)19-31(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;/h3-18H,19H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (2,6-dibromo-4-methoxy-3-methylphenyl)methyl-triphenylphosphanium chloride?
(2,6-dibromo-4-methoxy-3-methylphenyl)methyl-triphenylphosphanium chloride has a molecular weight of 590.72 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dibromo-4-methoxy-3-methylphenyl)methyl-triphenylphosphanium chloride is sourced from PubChem (CID 88763718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).