(3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium

C28H28O2P+ — CID 161133355

IUPAC(3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium
SMILESCOc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc(OC)c1C
InChIInChI=1S/C28H28O2P/c1-22-27(29-2)19-23(20-28(22)30-3)21-31(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-20H,21H2,1-3H3/q+1
InChIKeyZBWOBOLSDKBBKT-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.51
Rot. Bonds7

About (3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium

(3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium (PubChem CID 161133355) has the molecular formula C28H28O2P+ and a molecular weight of 427.50 g/mol. Its IUPAC name is (3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium
PubChem CID161133355
Molecular FormulaC28H28O2P+
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name(3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium
SMILESCOc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc(OC)c1C
InChIInChI=1S/C28H28O2P/c1-22-27(29-2)19-23(20-28(22)30-3)21-31(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-20H,21H2,1-3H3/q+1
InChIKeyZBWOBOLSDKBBKT-UHFFFAOYSA-N
XLogP5.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

triphenyl-[(3,4,5-trimethoxyphenyl)methyl]phosphanium chloride
CID 10552678
triphenyl-[(3,4,5-trimethoxyphenyl)methyl]phosphanium;hydrochloride
CID 126958760
[4-[8-[2,6-dimethoxy-4-(triphenylphosphaniumylmethyl)phenoxy]octoxy]-3,5-dimethoxyphenyl]methyl-triphenylphosphanium
CID 101025478
(4-fluoro-3-methoxyphenyl)methyl-triphenylphosphanium bromide
CID 86613401
(2-chloro-4-methoxy-3,6-dimethylphenyl)methyl-triphenylphosphanium
CID 86735157
(4-methoxy-2,3-dimethylphenyl)methyl-triphenylphosphanium
CID 87697377
(2,6-dibromo-4-methoxy-3-methylphenyl)methyl-triphenylphosphanium chloride
CID 88763718
(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-triphenylphosphanium bromide
CID 22343760
(2-methoxyphenyl)methyl-triphenylphosphanium;hydrobromide
CID 175467384
triphenyl-[(2,4,5-trimethoxyphenyl)methyl]phosphanium;chloride;hydrate
CID 139062047
[3,4-bis(methoxymethoxy)phenyl]methyl-triphenylphosphanium
CID 22381105
(4-methoxyphenyl)methyl-(3-methylphenyl)-diphenylphosphanium
CID 91016846

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium?
The IUPAC name of (3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium (CID 161133355) is (3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium.
What is the SMILES notation for (3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium?
The canonical SMILES for (3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium is COc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc(OC)c1C.
What is the InChIKey of (3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium?
The InChIKey is ZBWOBOLSDKBBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O2P/c1-22-27(29-2)19-23(20-28(22)30-3)21-31(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-20H,21H2,1-3H3/q+1.
What are the key properties of (3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium?
(3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium has a molecular weight of 427.50 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium is sourced from PubChem (CID 161133355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).