2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine

C35H41NO2 — CID 58721235

IUPAC2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine
SMILESCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCC)cc3)nc2)cc1
InChIInChI=1S/C35H41NO2/c1-3-5-7-9-11-27-37-34-23-17-30(18-24-34)13-14-32-16-22-33(36-29-32)21-15-31-19-25-35(26-20-31)38-28-12-10-8-6-4-2/h16-20,22-26,29H,3-12,27-28H2,1-2H3
InChIKeyMOUQLVSOHQOPIM-UHFFFAOYSA-N
MW507.72 g/mol
LogP8.58
Rot. Bonds14

About 2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine

2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine (PubChem CID 58721235) has the molecular formula C35H41NO2 and a molecular weight of 507.72 g/mol. Its IUPAC name is 2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine.

Molecular Properties

Compound Name2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine
PubChem CID58721235
Molecular FormulaC35H41NO2
Molecular Weight507.72 g/mol
Exact Mass507.31
IUPAC Name2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine
SMILESCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCC)cc3)nc2)cc1
InChIInChI=1S/C35H41NO2/c1-3-5-7-9-11-27-37-34-23-17-30(18-24-34)13-14-32-16-22-33(36-29-32)21-15-31-19-25-35(26-20-31)38-28-12-10-8-6-4-2/h16-20,22-26,29H,3-12,27-28H2,1-2H3
InChIKeyMOUQLVSOHQOPIM-UHFFFAOYSA-N
XLogP8.58
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 58.58
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'}

Analyze 2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile
CID 58721256
5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine
CID 19984218
2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine
CID 19985091
2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine
CID 19984473
5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine
CID 19983962
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
2-[2-(4-butoxyphenyl)ethynyl]-5-methylpyridine
CID 19983985
2-chloro-5-[2-(4-pentoxyphenyl)ethynyl]pyridine
CID 19765873
2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine
CID 19984964
2-(5-bromo-2-pyridinyl)-5-[2-(4-dodecoxyphenyl)ethynyl]pyridine
CID 101083191
5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine
CID 19984898
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine?
The IUPAC name of 2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine (CID 58721235) is 2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine.
What is the SMILES notation for 2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine?
The canonical SMILES for 2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine is CCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCC)cc3)nc2)cc1.
What is the InChIKey of 2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine?
The InChIKey is MOUQLVSOHQOPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41NO2/c1-3-5-7-9-11-27-37-34-23-17-30(18-24-34)13-14-32-16-22-33(36-29-32)21-15-31-19-25-35(26-20-31)38-28-12-10-8-6-4-2/h16-20,22-26,29H,3-12,27-28H2,1-2H3.
What are the key properties of 2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine?
2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine has a molecular weight of 507.72 g/mol, XLogP of 8.58, 14 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-heptoxyphenyl)ethynyl]pyridine is sourced from PubChem (CID 58721235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).