1-(2,5-dimethylphenyl)ethyl-triphenylphosphanium bromide

C28H28BrP — CID 87629552

IUPAC1-(2,5-dimethylphenyl)ethyl-triphenylphosphanium bromide
SMILESCc1ccc(C)c(C(C)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-]
InChIInChI=1S/C28H28P.BrH/c1-22-19-20-23(2)28(21-22)24(3)29(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;/h4-21,24H,1-3H3;1H/q+1;/p-1
InChIKeyJNFXPCOBOZKXTO-UHFFFAOYSA-M
MW475.41 g/mol
LogP3.36
Rot. Bonds5

About 1-(2,5-dimethylphenyl)ethyl-triphenylphosphanium bromide

1-(2,5-dimethylphenyl)ethyl-triphenylphosphanium bromide (PubChem CID 87629552) has the molecular formula C28H28BrP and a molecular weight of 475.41 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)ethyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)ethyl-triphenylphosphanium bromide
PubChem CID87629552
Molecular FormulaC28H28BrP
Molecular Weight475.41 g/mol
Exact Mass474.11
IUPAC Name1-(2,5-dimethylphenyl)ethyl-triphenylphosphanium bromide
SMILESCc1ccc(C)c(C(C)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-]
InChIInChI=1S/C28H28P.BrH/c1-22-19-20-23(2)28(21-22)24(3)29(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;/h4-21,24H,1-3H3;1H/q+1;/p-1
InChIKeyJNFXPCOBOZKXTO-UHFFFAOYSA-M
XLogP3.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(1,4-dimethylnaphthalen-2-yl)ethyl-triphenylphosphanium
CID 19842182
1-(2,5-dimethylphenyl)ethanamine
CID 4991344
1-(1-bromo-6,7-dimethylnaphthalen-2-yl)ethyl-triphenylphosphanium
CID 88627145
2-(2-bromo-3-methyl-1-phenylbutyl)-1,4-dimethylbenzene
CID 79297893
2-(2-chloro-1-phenylethyl)-1,4-dimethylbenzene
CID 66436960
triphenyl(propan-2-yl)phosphanium hydroxide
CID 18356098
2-(2,5-dimethylphenyl)-3-phenylbutanoic acid
CID 82140170
2-[chloro-(2-methoxyphenyl)methyl]-1,4-dimethylbenzene
CID 55197746
tris(3-methylphenyl)-propan-2-ylphosphanium
CID 142458565
2,4-dimethyl-1-[1-(2-methylphenyl)ethyl]benzene
CID 54473191
CID 136852898
CID 136852898
(3R)-3-(2,5-dimethylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine
CID 70989552

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)ethyl-triphenylphosphanium bromide?
The IUPAC name of 1-(2,5-dimethylphenyl)ethyl-triphenylphosphanium bromide (CID 87629552) is 1-(2,5-dimethylphenyl)ethyl-triphenylphosphanium bromide.
What is the SMILES notation for 1-(2,5-dimethylphenyl)ethyl-triphenylphosphanium bromide?
The canonical SMILES for 1-(2,5-dimethylphenyl)ethyl-triphenylphosphanium bromide is Cc1ccc(C)c(C(C)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-].
What is the InChIKey of 1-(2,5-dimethylphenyl)ethyl-triphenylphosphanium bromide?
The InChIKey is JNFXPCOBOZKXTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28P.BrH/c1-22-19-20-23(2)28(21-22)24(3)29(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;/h4-21,24H,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(2,5-dimethylphenyl)ethyl-triphenylphosphanium bromide?
1-(2,5-dimethylphenyl)ethyl-triphenylphosphanium bromide has a molecular weight of 475.41 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)ethyl-triphenylphosphanium bromide is sourced from PubChem (CID 87629552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).