(3,5-ditert-butyl-4-hydroxyphenyl)methyl-triphenylphosphanium bromide

C33H38BrOP — CID 10257261

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl)methyl-triphenylphosphanium bromide
SMILESCC(C)(C)c1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O.[Br-]
InChIInChI=1S/C33H37OP.BrH/c1-32(2,3)29-22-25(23-30(31(29)34)33(4,5)6)24-35(26-16-10-7-11-17-26,27-18-12-8-13-19-27)28-20-14-9-15-21-28;/h7-23H,24H2,1-6H3;1H
InChIKeySBGJXXOQQZZMGU-UHFFFAOYSA-N
MW561.54 g/mol
LogP4.49
Rot. Bonds5

About (3,5-ditert-butyl-4-hydroxyphenyl)methyl-triphenylphosphanium bromide

(3,5-ditert-butyl-4-hydroxyphenyl)methyl-triphenylphosphanium bromide (PubChem CID 10257261) has the molecular formula C33H38BrOP and a molecular weight of 561.54 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl)methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl)methyl-triphenylphosphanium bromide
PubChem CID10257261
Molecular FormulaC33H38BrOP
Molecular Weight561.54 g/mol
Exact Mass560.18
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl)methyl-triphenylphosphanium bromide
SMILESCC(C)(C)c1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O.[Br-]
InChIInChI=1S/C33H37OP.BrH/c1-32(2,3)29-22-25(23-30(31(29)34)33(4,5)6)24-35(26-16-10-7-11-17-26,27-18-12-8-13-19-27)28-20-14-9-15-21-28;/h7-23H,24H2,1-6H3;1H
InChIKeySBGJXXOQQZZMGU-UHFFFAOYSA-N
XLogP4.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)methyl-triphenylphosphanium bromide?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)methyl-triphenylphosphanium bromide (CID 10257261) is (3,5-ditert-butyl-4-hydroxyphenyl)methyl-triphenylphosphanium bromide.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl)methyl-triphenylphosphanium bromide?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl)methyl-triphenylphosphanium bromide is CC(C)(C)c1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O.[Br-].
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl)methyl-triphenylphosphanium bromide?
The InChIKey is SBGJXXOQQZZMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37OP.BrH/c1-32(2,3)29-22-25(23-30(31(29)34)33(4,5)6)24-35(26-16-10-7-11-17-26,27-18-12-8-13-19-27)28-20-14-9-15-21-28;/h7-23H,24H2,1-6H3;1H.
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl)methyl-triphenylphosphanium bromide?
(3,5-ditert-butyl-4-hydroxyphenyl)methyl-triphenylphosphanium bromide has a molecular weight of 561.54 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxyphenyl)methyl-triphenylphosphanium bromide is sourced from PubChem (CID 10257261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).