2-(4-tert-butylphenyl)ethynyl-dicyclohexylphosphanium

C24H36P+ — CID 102108659

IUPAC2-(4-tert-butylphenyl)ethynyl-dicyclohexylphosphanium
SMILESCC(C)(C)c1ccc(C#C[PH+](C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C24H35P/c1-24(2,3)21-16-14-20(15-17-21)18-19-25(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h14-17,22-23H,4-13H2,1-3H3/p+1
InChIKeyXZCAYXODYUKBBV-UHFFFAOYSA-O
MW355.53 g/mol
LogP7.17
Rot. Bonds2

About 2-(4-tert-butylphenyl)ethynyl-dicyclohexylphosphanium

2-(4-tert-butylphenyl)ethynyl-dicyclohexylphosphanium (PubChem CID 102108659) has the molecular formula C24H36P+ and a molecular weight of 355.53 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)ethynyl-dicyclohexylphosphanium.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)ethynyl-dicyclohexylphosphanium
PubChem CID102108659
Molecular FormulaC24H36P+
Molecular Weight355.53 g/mol
Exact Mass355.25
IUPAC Name2-(4-tert-butylphenyl)ethynyl-dicyclohexylphosphanium
SMILESCC(C)(C)c1ccc(C#C[PH+](C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C24H35P/c1-24(2,3)21-16-14-20(15-17-21)18-19-25(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h14-17,22-23H,4-13H2,1-3H3/p+1
InChIKeyXZCAYXODYUKBBV-UHFFFAOYSA-O
XLogP7.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.53
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-buta-1,3-diynyl-4-tert-butylbenzene
CID 10773791
1-tert-butyl-4-cyclohexylsulfanylbenzene
CID 22367519
1-tert-butyl-4-[[(1S)-2-methylcyclohexyl]methoxy]benzene
CID 144526488
N-(4-tert-butylphenyl)cyclooctanamine
CID 28526641
1-tert-butyl-4-cyclohexyloxybenzene
CID 10466491
2-(4-tert-butylphenyl)ethynyl-trifluoroboranuide
CID 165177807
1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene
CID 101464376
4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol
CID 112554226
4-(1-cyclohexyl-2-hydroxypropan-2-yl)benzonitrile
CID 113318956
4-(4-tert-butylphenyl)-2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
CID 132502978
cis-(1S,2R)-2-(4-tert-butylphenyl)sulfanylcycloheptan-1-ol
CID 67839254
CID 101349541
CID 101349541

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)ethynyl-dicyclohexylphosphanium?
The IUPAC name of 2-(4-tert-butylphenyl)ethynyl-dicyclohexylphosphanium (CID 102108659) is 2-(4-tert-butylphenyl)ethynyl-dicyclohexylphosphanium.
What is the SMILES notation for 2-(4-tert-butylphenyl)ethynyl-dicyclohexylphosphanium?
The canonical SMILES for 2-(4-tert-butylphenyl)ethynyl-dicyclohexylphosphanium is CC(C)(C)c1ccc(C#C[PH+](C2CCCCC2)C2CCCCC2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)ethynyl-dicyclohexylphosphanium?
The InChIKey is XZCAYXODYUKBBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H35P/c1-24(2,3)21-16-14-20(15-17-21)18-19-25(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h14-17,22-23H,4-13H2,1-3H3/p+1.
What are the key properties of 2-(4-tert-butylphenyl)ethynyl-dicyclohexylphosphanium?
2-(4-tert-butylphenyl)ethynyl-dicyclohexylphosphanium has a molecular weight of 355.53 g/mol, XLogP of 7.17, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)ethynyl-dicyclohexylphosphanium is sourced from PubChem (CID 102108659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).