2-(furan-2-yl)ethynyl-(2,4,6-tritert-butylphenyl)phosphane

C24H33OP — CID 16713273

IUPAC2-(furan-2-yl)ethynyl-(2,4,6-tritert-butylphenyl)phosphane
SMILESCC(C)(C)c1cc(C(C)(C)C)c(PC#Cc2ccco2)c(C(C)(C)C)c1
InChIInChI=1S/C24H33OP/c1-22(2,3)17-15-19(23(4,5)6)21(20(16-17)24(7,8)9)26-14-12-18-11-10-13-25-18/h10-11,13,15-16,26H,1-9H3
InChIKeyYKQOQOVGBVTDJJ-UHFFFAOYSA-N
MW368.50 g/mol
LogP6.49
Rot. Bonds1

About 2-(furan-2-yl)ethynyl-(2,4,6-tritert-butylphenyl)phosphane

2-(furan-2-yl)ethynyl-(2,4,6-tritert-butylphenyl)phosphane (PubChem CID 16713273) has the molecular formula C24H33OP and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-(furan-2-yl)ethynyl-(2,4,6-tritert-butylphenyl)phosphane.

Molecular Properties

Compound Name2-(furan-2-yl)ethynyl-(2,4,6-tritert-butylphenyl)phosphane
PubChem CID16713273
Molecular FormulaC24H33OP
Molecular Weight368.50 g/mol
Exact Mass368.23
IUPAC Name2-(furan-2-yl)ethynyl-(2,4,6-tritert-butylphenyl)phosphane
SMILESCC(C)(C)c1cc(C(C)(C)C)c(PC#Cc2ccco2)c(C(C)(C)C)c1
InChIInChI=1S/C24H33OP/c1-22(2,3)17-15-19(23(4,5)6)21(20(16-17)24(7,8)9)26-14-12-18-11-10-13-25-18/h10-11,13,15-16,26H,1-9H3
InChIKeyYKQOQOVGBVTDJJ-UHFFFAOYSA-N
XLogP6.49
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)ethynyl-(2,4,6-tritert-butylphenyl)phosphane?
The IUPAC name of 2-(furan-2-yl)ethynyl-(2,4,6-tritert-butylphenyl)phosphane (CID 16713273) is 2-(furan-2-yl)ethynyl-(2,4,6-tritert-butylphenyl)phosphane.
What is the SMILES notation for 2-(furan-2-yl)ethynyl-(2,4,6-tritert-butylphenyl)phosphane?
The canonical SMILES for 2-(furan-2-yl)ethynyl-(2,4,6-tritert-butylphenyl)phosphane is CC(C)(C)c1cc(C(C)(C)C)c(PC#Cc2ccco2)c(C(C)(C)C)c1.
What is the InChIKey of 2-(furan-2-yl)ethynyl-(2,4,6-tritert-butylphenyl)phosphane?
The InChIKey is YKQOQOVGBVTDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33OP/c1-22(2,3)17-15-19(23(4,5)6)21(20(16-17)24(7,8)9)26-14-12-18-11-10-13-25-18/h10-11,13,15-16,26H,1-9H3.
What are the key properties of 2-(furan-2-yl)ethynyl-(2,4,6-tritert-butylphenyl)phosphane?
2-(furan-2-yl)ethynyl-(2,4,6-tritert-butylphenyl)phosphane has a molecular weight of 368.50 g/mol, XLogP of 6.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)ethynyl-(2,4,6-tritert-butylphenyl)phosphane is sourced from PubChem (CID 16713273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).