(2,3-ditert-butylphenyl)-diphenylphosphanium bromide

C26H32BrP — CID 159325523

IUPAC(2,3-ditert-butylphenyl)-diphenylphosphanium bromide
SMILESCC(C)(C)c1cccc([PH+](c2ccccc2)c2ccccc2)c1C(C)(C)C.[Br-]
InChIInChI=1S/C26H31P.BrH/c1-25(2,3)22-18-13-19-23(24(22)26(4,5)6)27(20-14-9-7-10-15-20)21-16-11-8-12-17-21;/h7-19H,1-6H3;1H
InChIKeyBBVQYEKGEFLBEZ-UHFFFAOYSA-N
MW455.42 g/mol
LogP2.78
Rot. Bonds3

About (2,3-ditert-butylphenyl)-diphenylphosphanium bromide

(2,3-ditert-butylphenyl)-diphenylphosphanium bromide (PubChem CID 159325523) has the molecular formula C26H32BrP and a molecular weight of 455.42 g/mol. Its IUPAC name is (2,3-ditert-butylphenyl)-diphenylphosphanium bromide.

Molecular Properties

Compound Name(2,3-ditert-butylphenyl)-diphenylphosphanium bromide
PubChem CID159325523
Molecular FormulaC26H32BrP
Molecular Weight455.42 g/mol
Exact Mass454.14
IUPAC Name(2,3-ditert-butylphenyl)-diphenylphosphanium bromide
SMILESCC(C)(C)c1cccc([PH+](c2ccccc2)c2ccccc2)c1C(C)(C)C.[Br-]
InChIInChI=1S/C26H31P.BrH/c1-25(2,3)22-18-13-19-23(24(22)26(4,5)6)27(20-14-9-7-10-15-20)21-16-11-8-12-17-21;/h7-19H,1-6H3;1H
InChIKeyBBVQYEKGEFLBEZ-UHFFFAOYSA-N
XLogP2.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 52.78
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

hexakis(triphenylphosphanium);hexabromide
CID 160734106
1,2-ditert-butyl-3-(4-phenylphenyl)benzene
CID 19802295
1,2-ditert-butyl-3-methylbenzene;bis(2,2-dimethylpropane)
CID 161097372
2,3-ditert-butylbenzenethiol
CID 22629957
bis((2,3-ditert-butylphenyl)phosphane);dichloropalladium
CID 87225466
CID 175472927
CID 175472927
2-(2,3-ditert-butylphenyl)phenol
CID 19881409
2,3-ditert-butylbenzoic acid
CID 19875149
palladium;tetrakis(triphenylphosphanium)
CID 54587875
palladium;triphenylphosphanium
CID 22229115
1,2-ditert-butyl-3-(2,2,5,5-tetramethyl-4-phenylhex-3-en-3-yl)benzene
CID 90870209
tris(1,2-ditert-butylbenzene);methanol
CID 175055057

Frequently Asked Questions

What is the IUPAC name of (2,3-ditert-butylphenyl)-diphenylphosphanium bromide?
The IUPAC name of (2,3-ditert-butylphenyl)-diphenylphosphanium bromide (CID 159325523) is (2,3-ditert-butylphenyl)-diphenylphosphanium bromide.
What is the SMILES notation for (2,3-ditert-butylphenyl)-diphenylphosphanium bromide?
The canonical SMILES for (2,3-ditert-butylphenyl)-diphenylphosphanium bromide is CC(C)(C)c1cccc([PH+](c2ccccc2)c2ccccc2)c1C(C)(C)C.[Br-].
What is the InChIKey of (2,3-ditert-butylphenyl)-diphenylphosphanium bromide?
The InChIKey is BBVQYEKGEFLBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31P.BrH/c1-25(2,3)22-18-13-19-23(24(22)26(4,5)6)27(20-14-9-7-10-15-20)21-16-11-8-12-17-21;/h7-19H,1-6H3;1H.
What are the key properties of (2,3-ditert-butylphenyl)-diphenylphosphanium bromide?
(2,3-ditert-butylphenyl)-diphenylphosphanium bromide has a molecular weight of 455.42 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-ditert-butylphenyl)-diphenylphosphanium bromide is sourced from PubChem (CID 159325523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).