2-[2-[2-(methoxymethoxy)-3-[2-(4-methylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(4-methylphenyl)ethynyl]-4-octoxypyridine

C46H51NO3 — CID 122378423

IUPAC2-[2-[2-(methoxymethoxy)-3-[2-(4-methylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(4-methylphenyl)ethynyl]-4-octoxypyridine
SMILESCCCCCCCCOc1cc(C#Cc2ccc(C)cc2)nc(C#Cc2cc(CCCCC)cc(C#Cc3ccc(C)cc3)c2OCOC)c1
InChIInChI=1S/C46H51NO3/c1-6-8-10-11-12-14-30-49-45-33-43(28-25-39-22-18-37(4)19-23-39)47-44(34-45)29-27-42-32-40(15-13-9-7-2)31-41(46(42)50-35-48-5)26-24-38-20-16-36(3)17-21-38/h16-23,31-34H,6-15,30,35H2,1-5H3
InChIKeyOPXPXSQDVXJHKB-UHFFFAOYSA-N
MW665.92 g/mol
LogP10.35
Rot. Bonds15

About 2-[2-[2-(methoxymethoxy)-3-[2-(4-methylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(4-methylphenyl)ethynyl]-4-octoxypyridine

2-[2-[2-(methoxymethoxy)-3-[2-(4-methylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(4-methylphenyl)ethynyl]-4-octoxypyridine (PubChem CID 122378423) has the molecular formula C46H51NO3 and a molecular weight of 665.92 g/mol. Its IUPAC name is 2-[2-[2-(methoxymethoxy)-3-[2-(4-methylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(4-methylphenyl)ethynyl]-4-octoxypyridine.

Molecular Properties

Compound Name2-[2-[2-(methoxymethoxy)-3-[2-(4-methylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(4-methylphenyl)ethynyl]-4-octoxypyridine
PubChem CID122378423
Molecular FormulaC46H51NO3
Molecular Weight665.92 g/mol
Exact Mass665.39
IUPAC Name2-[2-[2-(methoxymethoxy)-3-[2-(4-methylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(4-methylphenyl)ethynyl]-4-octoxypyridine
SMILESCCCCCCCCOc1cc(C#Cc2ccc(C)cc2)nc(C#Cc2cc(CCCCC)cc(C#Cc3ccc(C)cc3)c2OCOC)c1
InChIInChI=1S/C46H51NO3/c1-6-8-10-11-12-14-30-49-45-33-43(28-25-39-22-18-37(4)19-23-39)47-44(34-45)29-27-42-32-40(15-13-9-7-2)31-41(46(42)50-35-48-5)26-24-38-20-16-36(3)17-21-38/h16-23,31-34H,6-15,30,35H2,1-5H3
InChIKeyOPXPXSQDVXJHKB-UHFFFAOYSA-N
XLogP10.35
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.92
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-iodo-6-[2-[3-iodo-2-(methoxymethoxy)-5-pentylphenyl]ethynyl]-4-octoxypyridine
CID 122378422
2-dodec-1-ynyl-6-[2-[6-ethynyl-4-(methoxymethoxy)-2-pyridinyl]ethynyl]-4-octoxypyridine
CID 102406955
5-heptoxy-2-[2-(4-pentylphenyl)ethynyl]pyridine
CID 19983962
2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene
CID 19912422
2-hexoxy-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912559
2-heptoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912357
2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912485
1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene
CID 10429384
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine
CID 19984218
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912302

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(methoxymethoxy)-3-[2-(4-methylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(4-methylphenyl)ethynyl]-4-octoxypyridine?
The IUPAC name of 2-[2-[2-(methoxymethoxy)-3-[2-(4-methylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(4-methylphenyl)ethynyl]-4-octoxypyridine (CID 122378423) is 2-[2-[2-(methoxymethoxy)-3-[2-(4-methylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(4-methylphenyl)ethynyl]-4-octoxypyridine.
What is the SMILES notation for 2-[2-[2-(methoxymethoxy)-3-[2-(4-methylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(4-methylphenyl)ethynyl]-4-octoxypyridine?
The canonical SMILES for 2-[2-[2-(methoxymethoxy)-3-[2-(4-methylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(4-methylphenyl)ethynyl]-4-octoxypyridine is CCCCCCCCOc1cc(C#Cc2ccc(C)cc2)nc(C#Cc2cc(CCCCC)cc(C#Cc3ccc(C)cc3)c2OCOC)c1.
What is the InChIKey of 2-[2-[2-(methoxymethoxy)-3-[2-(4-methylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(4-methylphenyl)ethynyl]-4-octoxypyridine?
The InChIKey is OPXPXSQDVXJHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51NO3/c1-6-8-10-11-12-14-30-49-45-33-43(28-25-39-22-18-37(4)19-23-39)47-44(34-45)29-27-42-32-40(15-13-9-7-2)31-41(46(42)50-35-48-5)26-24-38-20-16-36(3)17-21-38/h16-23,31-34H,6-15,30,35H2,1-5H3.
What are the key properties of 2-[2-[2-(methoxymethoxy)-3-[2-(4-methylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(4-methylphenyl)ethynyl]-4-octoxypyridine?
2-[2-[2-(methoxymethoxy)-3-[2-(4-methylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(4-methylphenyl)ethynyl]-4-octoxypyridine has a molecular weight of 665.92 g/mol, XLogP of 10.35, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(methoxymethoxy)-3-[2-(4-methylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(4-methylphenyl)ethynyl]-4-octoxypyridine is sourced from PubChem (CID 122378423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).