[4-(bromomethyl)phenyl]methyl-tris(4-methoxyphenyl)phosphanium bromide

C29H29Br2O3P — CID 23631361

IUPAC[4-(bromomethyl)phenyl]methyl-tris(4-methoxyphenyl)phosphanium bromide
SMILESCOc1ccc([P+](Cc2ccc(CBr)cc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.[Br-]
InChIInChI=1S/C29H29BrO3P.BrH/c1-31-24-8-14-27(15-9-24)34(28-16-10-25(32-2)11-17-28,29-18-12-26(33-3)13-19-29)21-23-6-4-22(20-30)5-7-23;/h4-19H,20-21H2,1-3H3;1H/q+1;/p-1
InChIKeyHIPWRTBTSVZXML-UHFFFAOYSA-M
MW616.33 g/mol
LogP3.11
Rot. Bonds9

About [4-(bromomethyl)phenyl]methyl-tris(4-methoxyphenyl)phosphanium bromide

[4-(bromomethyl)phenyl]methyl-tris(4-methoxyphenyl)phosphanium bromide (PubChem CID 23631361) has the molecular formula C29H29Br2O3P and a molecular weight of 616.33 g/mol. Its IUPAC name is [4-(bromomethyl)phenyl]methyl-tris(4-methoxyphenyl)phosphanium bromide.

Molecular Properties

Compound Name[4-(bromomethyl)phenyl]methyl-tris(4-methoxyphenyl)phosphanium bromide
PubChem CID23631361
Molecular FormulaC29H29Br2O3P
Molecular Weight616.33 g/mol
Exact Mass614.02
IUPAC Name[4-(bromomethyl)phenyl]methyl-tris(4-methoxyphenyl)phosphanium bromide
SMILESCOc1ccc([P+](Cc2ccc(CBr)cc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.[Br-]
InChIInChI=1S/C29H29BrO3P.BrH/c1-31-24-8-14-27(15-9-24)34(28-16-10-25(32-2)11-17-28,29-18-12-26(33-3)13-19-29)21-23-6-4-22(20-30)5-7-23;/h4-19H,20-21H2,1-3H3;1H/q+1;/p-1
InChIKeyHIPWRTBTSVZXML-UHFFFAOYSA-M
XLogP3.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(bromomethyl)phenyl]methyl-tris(4-methoxyphenyl)phosphanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bromomethylbenzene;1-(bromomethyl)-4-methoxybenzene
CID 70390972
(4-methoxyphenyl)methyl-(3-methylphenyl)-diphenylphosphanium
CID 91016846
tris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium
CID 57343191
2,2-dimethylpropyl-tris(4-methoxyphenyl)phosphanium
CID 23419504
triphenyl-[[4-(trifluoromethoxy)phenyl]methyl]phosphanium bromide
CID 22407658
CID 175604529
CID 175604529
[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl-triphenylphosphanium bromide
CID 10393091
(4-ethylphenyl)-bis(4-methoxyphenyl)-methylphosphanium
CID 123234194
benzyl-[4-(2-fluoroethoxy)phenyl]-diphenylphosphanium;bromomethylbenzene;[4-(2-fluoroethoxy)phenyl]-diphenylphosphane;hydrobromide
CID 161261294
ethane;(4-methoxyphenyl)methanethiol
CID 143963839
triphenyl-[[4-(trifluoromethoxy)phenyl]methyl]phosphanium
CID 10673816
1-(4-methoxyphenyl)propane-2-thiol
CID 63272833

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)phenyl]methyl-tris(4-methoxyphenyl)phosphanium bromide?
The IUPAC name of [4-(bromomethyl)phenyl]methyl-tris(4-methoxyphenyl)phosphanium bromide (CID 23631361) is [4-(bromomethyl)phenyl]methyl-tris(4-methoxyphenyl)phosphanium bromide.
What is the SMILES notation for [4-(bromomethyl)phenyl]methyl-tris(4-methoxyphenyl)phosphanium bromide?
The canonical SMILES for [4-(bromomethyl)phenyl]methyl-tris(4-methoxyphenyl)phosphanium bromide is COc1ccc([P+](Cc2ccc(CBr)cc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.[Br-].
What is the InChIKey of [4-(bromomethyl)phenyl]methyl-tris(4-methoxyphenyl)phosphanium bromide?
The InChIKey is HIPWRTBTSVZXML-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H29BrO3P.BrH/c1-31-24-8-14-27(15-9-24)34(28-16-10-25(32-2)11-17-28,29-18-12-26(33-3)13-19-29)21-23-6-4-22(20-30)5-7-23;/h4-19H,20-21H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [4-(bromomethyl)phenyl]methyl-tris(4-methoxyphenyl)phosphanium bromide?
[4-(bromomethyl)phenyl]methyl-tris(4-methoxyphenyl)phosphanium bromide has a molecular weight of 616.33 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)phenyl]methyl-tris(4-methoxyphenyl)phosphanium bromide is sourced from PubChem (CID 23631361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).