(2,5-diethylphenyl)methyl-triphenylphosphanium bromide

C29H30BrP — CID 87629549

IUPAC(2,5-diethylphenyl)methyl-triphenylphosphanium bromide
SMILESCCc1ccc(CC)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-]
InChIInChI=1S/C29H30P.BrH/c1-3-24-20-21-25(4-2)26(22-24)23-30(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29;/h5-22H,3-4,23H2,1-2H3;1H/q+1;/p-1
InChIKeyNECMRJDCTWAVDY-UHFFFAOYSA-M
MW489.44 g/mol
LogP3.31
Rot. Bonds7

About (2,5-diethylphenyl)methyl-triphenylphosphanium bromide

(2,5-diethylphenyl)methyl-triphenylphosphanium bromide (PubChem CID 87629549) has the molecular formula C29H30BrP and a molecular weight of 489.44 g/mol. Its IUPAC name is (2,5-diethylphenyl)methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name(2,5-diethylphenyl)methyl-triphenylphosphanium bromide
PubChem CID87629549
Molecular FormulaC29H30BrP
Molecular Weight489.44 g/mol
Exact Mass488.13
IUPAC Name(2,5-diethylphenyl)methyl-triphenylphosphanium bromide
SMILESCCc1ccc(CC)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-]
InChIInChI=1S/C29H30P.BrH/c1-3-24-20-21-25(4-2)26(22-24)23-30(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29;/h5-22H,3-4,23H2,1-2H3;1H/q+1;/p-1
InChIKeyNECMRJDCTWAVDY-UHFFFAOYSA-M
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 53.31
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

(2-ethylphenyl)methyl-triphenylphosphanium bromide
CID 87630511
(5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl-triphenylphosphanium bromide
CID 10028596
1-benzyl-2,4-diethylbenzene
CID 139691839
[2-chloro-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium
CID 102469105
3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylmethyl(triphenyl)phosphanium
CID 88650870
[2,5-diiodo-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium dibromide
CID 23655557
(4-ethoxycarbonyl-2-fluorophenyl)methyl-triphenylphosphanium bromide
CID 86651846
[3-[2-[(5-ethyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxyphenyl]methyl-triphenylphosphanium
CID 158311490
(2-bromo-4-tert-butylphenyl)methyl-triphenylphosphanium bromide
CID 11226851
1,2,4-triethylbenzene;1,2,3-trimethylbenzene
CID 160595635
(4-ethoxyphenyl)methyl-triphenylphosphanium bromide
CID 2724470
bis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate
CID 139074272

Frequently Asked Questions

What is the IUPAC name of (2,5-diethylphenyl)methyl-triphenylphosphanium bromide?
The IUPAC name of (2,5-diethylphenyl)methyl-triphenylphosphanium bromide (CID 87629549) is (2,5-diethylphenyl)methyl-triphenylphosphanium bromide.
What is the SMILES notation for (2,5-diethylphenyl)methyl-triphenylphosphanium bromide?
The canonical SMILES for (2,5-diethylphenyl)methyl-triphenylphosphanium bromide is CCc1ccc(CC)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-].
What is the InChIKey of (2,5-diethylphenyl)methyl-triphenylphosphanium bromide?
The InChIKey is NECMRJDCTWAVDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30P.BrH/c1-3-24-20-21-25(4-2)26(22-24)23-30(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29;/h5-22H,3-4,23H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (2,5-diethylphenyl)methyl-triphenylphosphanium bromide?
(2,5-diethylphenyl)methyl-triphenylphosphanium bromide has a molecular weight of 489.44 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-diethylphenyl)methyl-triphenylphosphanium bromide is sourced from PubChem (CID 87629549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).