4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile

C29H26N2O — CID 58721256

IUPAC4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile
SMILESCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(C#N)cc3)nc2)cc1
InChIInChI=1S/C29H26N2O/c1-2-3-4-5-6-21-32-29-19-15-25(16-20-29)9-12-27-14-18-28(31-23-27)17-13-24-7-10-26(22-30)11-8-24/h7-8,10-11,14-16,18-20,23H,2-6,21H2,1H3
InChIKeyBDBQLELYPYUOOH-UHFFFAOYSA-N
MW418.54 g/mol
LogP6.10
Rot. Bonds7

About 4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile

4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile (PubChem CID 58721256) has the molecular formula C29H26N2O and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile
PubChem CID58721256
Molecular FormulaC29H26N2O
Molecular Weight418.54 g/mol
Exact Mass418.20
IUPAC Name4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile
SMILESCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(C#N)cc3)nc2)cc1
InChIInChI=1S/C29H26N2O/c1-2-3-4-5-6-21-32-29-19-15-25(16-20-29)9-12-27-14-18-28(31-23-27)17-13-24-7-10-26(22-30)11-8-24/h7-8,10-11,14-16,18-20,23H,2-6,21H2,1H3
InChIKeyBDBQLELYPYUOOH-UHFFFAOYSA-N
XLogP6.10
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 56.10
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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Related Compounds

2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine
CID 58721235
4-decoxybenzonitrile
CID 19021371
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
6-(4-hexoxyphenyl)pyridine-3-carbonitrile
CID 3129237
3-(4-heptoxyphenyl)prop-2-ynenitrile
CID 70500361
4-(5-heptoxypyrimidin-2-yl)benzonitrile
CID 21388862

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile?
The IUPAC name of 4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile (CID 58721256) is 4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile.
What is the SMILES notation for 4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile?
The canonical SMILES for 4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile is CCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(C#N)cc3)nc2)cc1.
What is the InChIKey of 4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile?
The InChIKey is BDBQLELYPYUOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O/c1-2-3-4-5-6-21-32-29-19-15-25(16-20-29)9-12-27-14-18-28(31-23-27)17-13-24-7-10-26(22-30)11-8-24/h7-8,10-11,14-16,18-20,23H,2-6,21H2,1H3.
What are the key properties of 4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile?
4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile has a molecular weight of 418.54 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile is sourced from PubChem (CID 58721256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).