(2,6-dichloro-3-methoxyphenyl)methyl-triphenylphosphanium

C26H22Cl2OP+ — CID 87899067

IUPAC(2,6-dichloro-3-methoxyphenyl)methyl-triphenylphosphanium
SMILESCOc1ccc(Cl)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1Cl
InChIInChI=1S/C26H22Cl2OP/c1-29-25-18-17-24(27)23(26(25)28)19-30(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-18H,19H2,1H3/q+1
InChIKeyWKMNENTVZGDJIJ-UHFFFAOYSA-N
MW452.34 g/mol
LogP6.50
Rot. Bonds6

About (2,6-dichloro-3-methoxyphenyl)methyl-triphenylphosphanium

(2,6-dichloro-3-methoxyphenyl)methyl-triphenylphosphanium (PubChem CID 87899067) has the molecular formula C26H22Cl2OP+ and a molecular weight of 452.34 g/mol. Its IUPAC name is (2,6-dichloro-3-methoxyphenyl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(2,6-dichloro-3-methoxyphenyl)methyl-triphenylphosphanium
PubChem CID87899067
Molecular FormulaC26H22Cl2OP+
Molecular Weight452.34 g/mol
Exact Mass451.08
IUPAC Name(2,6-dichloro-3-methoxyphenyl)methyl-triphenylphosphanium
SMILESCOc1ccc(Cl)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1Cl
InChIInChI=1S/C26H22Cl2OP/c1-29-25-18-17-24(27)23(26(25)28)19-30(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-18H,19H2,1H3/q+1
InChIKeyWKMNENTVZGDJIJ-UHFFFAOYSA-N
XLogP6.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.34
LogP ≤ 56.50
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

(2-chloro-4-methoxy-3,6-dimethylphenyl)methyl-triphenylphosphanium
CID 86735157
(2,6-dichloro-4-methoxyphenyl)methyl-triphenylphosphanium chloride
CID 86735150
(2-amino-6-methoxyphenyl)methyl-triphenylphosphanium
CID 10227540
(6-bromo-2-hydroxy-3-methoxyphenyl)methyl-triphenylphosphanium
CID 86655560
(2-chloro-5-methoxyphenyl)methyl-triphenylphosphanium
CID 58901861
(2-methoxyphenyl)methyl-triphenylphosphanium;hydrobromide
CID 175467384
(4-methoxy-2,3-dimethylphenyl)methyl-triphenylphosphanium
CID 87697377
(3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium
CID 161133355
(2,6-dibromo-4-methoxy-3-methylphenyl)methyl-triphenylphosphanium chloride
CID 88763718
triphenyl-[(3,4,5-trimethoxyphenyl)methyl]phosphanium chloride
CID 10552678
triphenyl-[(2,4,5-trimethoxyphenyl)methyl]phosphanium;chloride;hydrate
CID 139062047
triphenyl-[(3,4,5-trimethoxyphenyl)methyl]phosphanium;hydrochloride
CID 126958760

Frequently Asked Questions

What is the IUPAC name of (2,6-dichloro-3-methoxyphenyl)methyl-triphenylphosphanium?
The IUPAC name of (2,6-dichloro-3-methoxyphenyl)methyl-triphenylphosphanium (CID 87899067) is (2,6-dichloro-3-methoxyphenyl)methyl-triphenylphosphanium.
What is the SMILES notation for (2,6-dichloro-3-methoxyphenyl)methyl-triphenylphosphanium?
The canonical SMILES for (2,6-dichloro-3-methoxyphenyl)methyl-triphenylphosphanium is COc1ccc(Cl)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1Cl.
What is the InChIKey of (2,6-dichloro-3-methoxyphenyl)methyl-triphenylphosphanium?
The InChIKey is WKMNENTVZGDJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2OP/c1-29-25-18-17-24(27)23(26(25)28)19-30(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-18H,19H2,1H3/q+1.
What are the key properties of (2,6-dichloro-3-methoxyphenyl)methyl-triphenylphosphanium?
(2,6-dichloro-3-methoxyphenyl)methyl-triphenylphosphanium has a molecular weight of 452.34 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichloro-3-methoxyphenyl)methyl-triphenylphosphanium is sourced from PubChem (CID 87899067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).