5-[2-[2,5-dibutoxy-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine

C38H34N4O2 — CID 101210902

IUPAC5-[2-[2,5-dibutoxy-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine
SMILESCCCCOc1cc(C#Cc2ccc(-c3ccccn3)nc2)c(OCCCC)cc1C#Cc1ccc(-c2ccccn2)nc1
InChIInChI=1S/C38H34N4O2/c1-3-5-23-43-37-25-32(18-14-30-16-20-36(42-28-30)34-12-8-10-22-40-34)38(44-24-6-4-2)26-31(37)17-13-29-15-19-35(41-27-29)33-11-7-9-21-39-33/h7-12,15-16,19-22,25-28H,3-6,23-24H2,1-2H3
InChIKeySNKGHARYERPJMQ-UHFFFAOYSA-N
MW578.72 g/mol
LogP7.76
Rot. Bonds10

About 5-[2-[2,5-dibutoxy-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine

5-[2-[2,5-dibutoxy-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine (PubChem CID 101210902) has the molecular formula C38H34N4O2 and a molecular weight of 578.72 g/mol. Its IUPAC name is 5-[2-[2,5-dibutoxy-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine.

Molecular Properties

Compound Name5-[2-[2,5-dibutoxy-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine
PubChem CID101210902
Molecular FormulaC38H34N4O2
Molecular Weight578.72 g/mol
Exact Mass578.27
IUPAC Name5-[2-[2,5-dibutoxy-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine
SMILESCCCCOc1cc(C#Cc2ccc(-c3ccccn3)nc2)c(OCCCC)cc1C#Cc1ccc(-c2ccccn2)nc1
InChIInChI=1S/C38H34N4O2/c1-3-5-23-43-37-25-32(18-14-30-16-20-36(42-28-30)34-12-8-10-22-40-34)38(44-24-6-4-2)26-31(37)17-13-29-15-19-35(41-27-29)33-11-7-9-21-39-33/h7-12,15-16,19-22,25-28H,3-6,23-24H2,1-2H3
InChIKeySNKGHARYERPJMQ-UHFFFAOYSA-N
XLogP7.76
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[4-[2-[4-[2-[4-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethynyl]phenyl]ethynyl]-2,5-bis(2-ethylhexoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 46203177
3-[2-[2,5-dioctoxy-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-1,10-phenanthroline
CID 11843251
4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]pyridine
CID 139089318
2-[2-[2,5-dibutoxy-4-[2-[2,5-dibutoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-6-methoxynaphthalene
CID 102449941
1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
CID 102522534
2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl-trimethylsilane
CID 102073656
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403
2-(5-bromo-2-pyridinyl)-5-[2-(4-dodecoxyphenyl)ethynyl]pyridine
CID 101083191
4-[4-[(E)-2-[5-[2-[4-[2-[5-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]thiophen-2-yl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]thiophen-2-yl]ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 102087880
1,4-diethoxy-2,5-bis(2-phenylethynyl)benzene
CID 101481191
5-methoxy-2-pyridin-2-ylpyridine
CID 604153
2-methoxy-5-[2-[3-[2-(4-pyridin-2-ylphenyl)ethynyl]phenyl]ethynyl]pyridine
CID 171438558

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2,5-dibutoxy-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine?
The IUPAC name of 5-[2-[2,5-dibutoxy-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine (CID 101210902) is 5-[2-[2,5-dibutoxy-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine.
What is the SMILES notation for 5-[2-[2,5-dibutoxy-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine?
The canonical SMILES for 5-[2-[2,5-dibutoxy-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine is CCCCOc1cc(C#Cc2ccc(-c3ccccn3)nc2)c(OCCCC)cc1C#Cc1ccc(-c2ccccn2)nc1.
What is the InChIKey of 5-[2-[2,5-dibutoxy-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine?
The InChIKey is SNKGHARYERPJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O2/c1-3-5-23-43-37-25-32(18-14-30-16-20-36(42-28-30)34-12-8-10-22-40-34)38(44-24-6-4-2)26-31(37)17-13-29-15-19-35(41-27-29)33-11-7-9-21-39-33/h7-12,15-16,19-22,25-28H,3-6,23-24H2,1-2H3.
What are the key properties of 5-[2-[2,5-dibutoxy-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine?
5-[2-[2,5-dibutoxy-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine has a molecular weight of 578.72 g/mol, XLogP of 7.76, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2,5-dibutoxy-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine is sourced from PubChem (CID 101210902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).