5-ethynyl-2-[(E)-4-(6-hexyl-3-pyridinyl)but-1-en-3-ynyl]pyridine

C22H22N2 — CID 58937445

IUPAC5-ethynyl-2-[(E)-4-(6-hexyl-3-pyridinyl)but-1-en-3-ynyl]pyridine
SMILESC#Cc1ccc(/C=C/C#Cc2ccc(CCCCCC)nc2)nc1
InChIInChI=1S/C22H22N2/c1-3-5-6-7-11-21-16-14-20(18-24-21)10-8-9-12-22-15-13-19(4-2)17-23-22/h2,9,12-18H,3,5-7,11H2,1H3/b12-9+
InChIKeyZXEHVBIKUMWSKC-FMIVXFBMSA-N
MW314.43 g/mol
LogP4.65
Rot. Bonds6

About 5-ethynyl-2-[(E)-4-(6-hexyl-3-pyridinyl)but-1-en-3-ynyl]pyridine

5-ethynyl-2-[(E)-4-(6-hexyl-3-pyridinyl)but-1-en-3-ynyl]pyridine (PubChem CID 58937445) has the molecular formula C22H22N2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 5-ethynyl-2-[(E)-4-(6-hexyl-3-pyridinyl)but-1-en-3-ynyl]pyridine.

Molecular Properties

Compound Name5-ethynyl-2-[(E)-4-(6-hexyl-3-pyridinyl)but-1-en-3-ynyl]pyridine
PubChem CID58937445
Molecular FormulaC22H22N2
Molecular Weight314.43 g/mol
Exact Mass314.18
IUPAC Name5-ethynyl-2-[(E)-4-(6-hexyl-3-pyridinyl)but-1-en-3-ynyl]pyridine
SMILESC#Cc1ccc(/C=C/C#Cc2ccc(CCCCCC)nc2)nc1
InChIInChI=1S/C22H22N2/c1-3-5-6-7-11-21-16-14-20(18-24-21)10-8-9-12-22-15-13-19(4-2)17-23-22/h2,9,12-18H,3,5-7,11H2,1H3/b12-9+
InChIKeyZXEHVBIKUMWSKC-FMIVXFBMSA-N
XLogP4.65
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-ethynyl-2-[(E)-4-(6-hexyl-3-pyridinyl)but-1-en-3-ynyl]pyridine?
The IUPAC name of 5-ethynyl-2-[(E)-4-(6-hexyl-3-pyridinyl)but-1-en-3-ynyl]pyridine (CID 58937445) is 5-ethynyl-2-[(E)-4-(6-hexyl-3-pyridinyl)but-1-en-3-ynyl]pyridine.
What is the SMILES notation for 5-ethynyl-2-[(E)-4-(6-hexyl-3-pyridinyl)but-1-en-3-ynyl]pyridine?
The canonical SMILES for 5-ethynyl-2-[(E)-4-(6-hexyl-3-pyridinyl)but-1-en-3-ynyl]pyridine is C#Cc1ccc(/C=C/C#Cc2ccc(CCCCCC)nc2)nc1.
What is the InChIKey of 5-ethynyl-2-[(E)-4-(6-hexyl-3-pyridinyl)but-1-en-3-ynyl]pyridine?
The InChIKey is ZXEHVBIKUMWSKC-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H22N2/c1-3-5-6-7-11-21-16-14-20(18-24-21)10-8-9-12-22-15-13-19(4-2)17-23-22/h2,9,12-18H,3,5-7,11H2,1H3/b12-9+.
What are the key properties of 5-ethynyl-2-[(E)-4-(6-hexyl-3-pyridinyl)but-1-en-3-ynyl]pyridine?
5-ethynyl-2-[(E)-4-(6-hexyl-3-pyridinyl)but-1-en-3-ynyl]pyridine has a molecular weight of 314.43 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-[(E)-4-(6-hexyl-3-pyridinyl)but-1-en-3-ynyl]pyridine is sourced from PubChem (CID 58937445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).