2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine

C43H51N3O3 — CID 50942394

IUPAC2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine
SMILESC#Cc1cc(OCCCCCCCC)cc(C#Cc2cc(OC(C)(C)C)cc(C#Cc3cc(OCCCCCCCC)cc(C#C)n3)n2)n1
InChIInChI=1S/C43H51N3O3/c1-8-12-14-16-18-20-26-47-40-28-34(10-3)44-36(30-40)22-24-38-32-42(49-43(5,6)7)33-39(46-38)25-23-37-31-41(29-35(11-4)45-37)48-27-21-19-17-15-13-9-2/h3-4,28-33H,8-9,12-21,26-27H2,1-2,5-7H3
InChIKeyOEGHZRLGFHCTIV-UHFFFAOYSA-N
MW657.90 g/mol
LogP9.29
Rot. Bonds17

About 2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine

2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine (PubChem CID 50942394) has the molecular formula C43H51N3O3 and a molecular weight of 657.90 g/mol. Its IUPAC name is 2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine.

Molecular Properties

Compound Name2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine
PubChem CID50942394
Molecular FormulaC43H51N3O3
Molecular Weight657.90 g/mol
Exact Mass657.39
IUPAC Name2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine
SMILESC#Cc1cc(OCCCCCCCC)cc(C#Cc2cc(OC(C)(C)C)cc(C#Cc3cc(OCCCCCCCC)cc(C#C)n3)n2)n1
InChIInChI=1S/C43H51N3O3/c1-8-12-14-16-18-20-26-47-40-28-34(10-3)44-36(30-40)22-24-38-32-42(49-43(5,6)7)33-39(46-38)25-23-37-31-41(29-35(11-4)45-37)48-27-21-19-17-15-13-9-2/h3-4,28-33H,8-9,12-21,26-27H2,1-2,5-7H3
InChIKeyOEGHZRLGFHCTIV-UHFFFAOYSA-N
XLogP9.29
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.90
LogP ≤ 59.29
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'}

Analyze 2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine with MolForge

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Related Compounds

2-dodec-1-ynyl-6-[2-[6-ethynyl-4-(methoxymethoxy)-2-pyridinyl]ethynyl]-4-octoxypyridine
CID 102406955
2,6-bis[2-[6-[2-[6-[2-(6-dodec-1-ynyl-4-octoxy-2-pyridinyl)ethynyl]-4-oxo-1H-pyridin-2-yl]ethynyl]-4-octoxy-2-pyridinyl]ethynyl]-1H-pyridin-4-one
CID 102406961
2-iodo-6-[2-[5-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-3-pyridinyl]ethynyl]-4-octoxypyridine
CID 102347377
2,6-ditert-butyl-4-decoxyphenol
CID 18417198
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
1,2,3-trichloro-5-heptoxybenzene
CID 101293566
2-tert-butyl-5-hexoxy-1,3-dimethylbenzene
CID 155766405
2-[2-[2-(methoxymethoxy)-3-[2-(4-methylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(4-methylphenyl)ethynyl]-4-octoxypyridine
CID 122378423
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
1,3-ditert-butyl-5-ethynyl-2-hexoxybenzene
CID 102036487
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine?
The IUPAC name of 2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine (CID 50942394) is 2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine.
What is the SMILES notation for 2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine?
The canonical SMILES for 2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine is C#Cc1cc(OCCCCCCCC)cc(C#Cc2cc(OC(C)(C)C)cc(C#Cc3cc(OCCCCCCCC)cc(C#C)n3)n2)n1.
What is the InChIKey of 2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine?
The InChIKey is OEGHZRLGFHCTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N3O3/c1-8-12-14-16-18-20-26-47-40-28-34(10-3)44-36(30-40)22-24-38-32-42(49-43(5,6)7)33-39(46-38)25-23-37-31-41(29-35(11-4)45-37)48-27-21-19-17-15-13-9-2/h3-4,28-33H,8-9,12-21,26-27H2,1-2,5-7H3.
What are the key properties of 2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine?
2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine has a molecular weight of 657.90 g/mol, XLogP of 9.29, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine is sourced from PubChem (CID 50942394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).