(2-bromo-4-tert-butylphenyl)methyl-triphenylphosphanium bromide

C29H29Br2P — CID 11226851

IUPAC(2-bromo-4-tert-butylphenyl)methyl-triphenylphosphanium bromide
SMILESCC(C)(C)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(Br)c1.[Br-]
InChIInChI=1S/C29H29BrP.BrH/c1-29(2,3)24-20-19-23(28(30)21-24)22-31(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;/h4-21H,22H2,1-3H3;1H/q+1;/p-1
InChIKeyQRBBHLCADAVXLI-UHFFFAOYSA-M
MW568.33 g/mol
LogP4.24
Rot. Bonds5

About (2-bromo-4-tert-butylphenyl)methyl-triphenylphosphanium bromide

(2-bromo-4-tert-butylphenyl)methyl-triphenylphosphanium bromide (PubChem CID 11226851) has the molecular formula C29H29Br2P and a molecular weight of 568.33 g/mol. Its IUPAC name is (2-bromo-4-tert-butylphenyl)methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name(2-bromo-4-tert-butylphenyl)methyl-triphenylphosphanium bromide
PubChem CID11226851
Molecular FormulaC29H29Br2P
Molecular Weight568.33 g/mol
Exact Mass566.04
IUPAC Name(2-bromo-4-tert-butylphenyl)methyl-triphenylphosphanium bromide
SMILESCC(C)(C)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(Br)c1.[Br-]
InChIInChI=1S/C29H29BrP.BrH/c1-29(2,3)24-20-19-23(28(30)21-24)22-31(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;/h4-21H,22H2,1-3H3;1H/q+1;/p-1
InChIKeyQRBBHLCADAVXLI-UHFFFAOYSA-M
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.33
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-tert-butylphenyl)methyl-triphenylphosphanium bromide?
The IUPAC name of (2-bromo-4-tert-butylphenyl)methyl-triphenylphosphanium bromide (CID 11226851) is (2-bromo-4-tert-butylphenyl)methyl-triphenylphosphanium bromide.
What is the SMILES notation for (2-bromo-4-tert-butylphenyl)methyl-triphenylphosphanium bromide?
The canonical SMILES for (2-bromo-4-tert-butylphenyl)methyl-triphenylphosphanium bromide is CC(C)(C)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(Br)c1.[Br-].
What is the InChIKey of (2-bromo-4-tert-butylphenyl)methyl-triphenylphosphanium bromide?
The InChIKey is QRBBHLCADAVXLI-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H29BrP.BrH/c1-29(2,3)24-20-19-23(28(30)21-24)22-31(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;/h4-21H,22H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (2-bromo-4-tert-butylphenyl)methyl-triphenylphosphanium bromide?
(2-bromo-4-tert-butylphenyl)methyl-triphenylphosphanium bromide has a molecular weight of 568.33 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-tert-butylphenyl)methyl-triphenylphosphanium bromide is sourced from PubChem (CID 11226851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).