2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine

C45H59F2NO2 — CID 59638875

IUPAC2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCCCCCC)c(F)c3)nc2)cc1F
InChIInChI=1S/C45H59F2NO2/c1-3-5-7-9-11-13-15-17-19-21-33-49-44-31-27-38(35-42(44)46)23-24-40-26-30-41(48-37-40)29-25-39-28-32-45(43(47)36-39)50-34-22-20-18-16-14-12-10-8-6-4-2/h26-28,30-32,35-37H,3-22,33-34H2,1-2H3
InChIKeyAXWYHFYNSOQGCZ-UHFFFAOYSA-N
MW683.97 g/mol
LogP12.76
Rot. Bonds24

About 2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine

2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine (PubChem CID 59638875) has the molecular formula C45H59F2NO2 and a molecular weight of 683.97 g/mol. Its IUPAC name is 2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine.

Molecular Properties

Compound Name2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine
PubChem CID59638875
Molecular FormulaC45H59F2NO2
Molecular Weight683.97 g/mol
Exact Mass683.45
IUPAC Name2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCCCCCC)c(F)c3)nc2)cc1F
InChIInChI=1S/C45H59F2NO2/c1-3-5-7-9-11-13-15-17-19-21-33-49-44-31-27-38(35-42(44)46)23-24-40-26-30-41(48-37-40)29-25-39-28-32-45(43(47)36-39)50-34-22-20-18-16-14-12-10-8-6-4-2/h26-28,30-32,35-37H,3-22,33-34H2,1-2H3
InChIKeyAXWYHFYNSOQGCZ-UHFFFAOYSA-N
XLogP12.76
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.97
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine?
The IUPAC name of 2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine (CID 59638875) is 2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine.
What is the SMILES notation for 2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine?
The canonical SMILES for 2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine is CCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCCCCCC)c(F)c3)nc2)cc1F.
What is the InChIKey of 2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine?
The InChIKey is AXWYHFYNSOQGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59F2NO2/c1-3-5-7-9-11-13-15-17-19-21-33-49-44-31-27-38(35-42(44)46)23-24-40-26-30-41(48-37-40)29-25-39-28-32-45(43(47)36-39)50-34-22-20-18-16-14-12-10-8-6-4-2/h26-28,30-32,35-37H,3-22,33-34H2,1-2H3.
What are the key properties of 2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine?
2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine has a molecular weight of 683.97 g/mol, XLogP of 12.76, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine is sourced from PubChem (CID 59638875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).