2-dodec-1-ynyl-6-[2-[6-ethynyl-4-(methoxymethoxy)-2-pyridinyl]ethynyl]-4-octoxypyridine

C36H48N2O3 — CID 102406955

IUPAC2-dodec-1-ynyl-6-[2-[6-ethynyl-4-(methoxymethoxy)-2-pyridinyl]ethynyl]-4-octoxypyridine
SMILESC#Cc1cc(OCOC)cc(C#Cc2cc(OCCCCCCCC)cc(C#CCCCCCCCCCC)n2)n1
InChIInChI=1S/C36H48N2O3/c1-5-8-10-12-14-15-16-17-18-20-22-32-27-35(40-25-21-19-13-11-9-6-2)28-34(38-32)24-23-33-29-36(41-30-39-4)26-31(7-3)37-33/h3,26-29H,5-6,8-19,21,25,30H2,1-2,4H3
InChIKeyVLJYLNPRQWFXCA-UHFFFAOYSA-N
MW556.79 g/mol
LogP8.46
Rot. Bonds19

About 2-dodec-1-ynyl-6-[2-[6-ethynyl-4-(methoxymethoxy)-2-pyridinyl]ethynyl]-4-octoxypyridine

2-dodec-1-ynyl-6-[2-[6-ethynyl-4-(methoxymethoxy)-2-pyridinyl]ethynyl]-4-octoxypyridine (PubChem CID 102406955) has the molecular formula C36H48N2O3 and a molecular weight of 556.79 g/mol. Its IUPAC name is 2-dodec-1-ynyl-6-[2-[6-ethynyl-4-(methoxymethoxy)-2-pyridinyl]ethynyl]-4-octoxypyridine.

Molecular Properties

Compound Name2-dodec-1-ynyl-6-[2-[6-ethynyl-4-(methoxymethoxy)-2-pyridinyl]ethynyl]-4-octoxypyridine
PubChem CID102406955
Molecular FormulaC36H48N2O3
Molecular Weight556.79 g/mol
Exact Mass556.37
IUPAC Name2-dodec-1-ynyl-6-[2-[6-ethynyl-4-(methoxymethoxy)-2-pyridinyl]ethynyl]-4-octoxypyridine
SMILESC#Cc1cc(OCOC)cc(C#Cc2cc(OCCCCCCCC)cc(C#CCCCCCCCCCC)n2)n1
InChIInChI=1S/C36H48N2O3/c1-5-8-10-12-14-15-16-17-18-20-22-32-27-35(40-25-21-19-13-11-9-6-2)28-34(38-32)24-23-33-29-36(41-30-39-4)26-31(7-3)37-33/h3,26-29H,5-6,8-19,21,25,30H2,1-2,4H3
InChIKeyVLJYLNPRQWFXCA-UHFFFAOYSA-N
XLogP8.46
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.79
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine
CID 50942394
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-[2-[2-(methoxymethoxy)-3-[2-(4-methylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(4-methylphenyl)ethynyl]-4-octoxypyridine
CID 122378423
2-iodo-6-[2-[3-iodo-2-(methoxymethoxy)-5-pentylphenyl]ethynyl]-4-octoxypyridine
CID 122378422
1-(methoxymethoxy)-3-octoxybenzene
CID 175530197
2-iodo-6-[2-[5-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-3-pyridinyl]ethynyl]-4-octoxypyridine
CID 102347377
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476
1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
CID 67827311
2-oct-1-ynylpyridine
CID 12931148
tert-butyl-[2-[6-[2-[6-[2-[6-[2-[tert-butyl(dimethyl)silyl]ethynyl]-4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethynyl]-4-(methoxymethoxy)-2-pyridinyl]ethynyl]-4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethynyl]-dimethylsilane
CID 53255130
1,2,3-trichloro-5-heptoxybenzene
CID 101293566
2-dec-1-ynylpyrimidine
CID 71528041

Frequently Asked Questions

What is the IUPAC name of 2-dodec-1-ynyl-6-[2-[6-ethynyl-4-(methoxymethoxy)-2-pyridinyl]ethynyl]-4-octoxypyridine?
The IUPAC name of 2-dodec-1-ynyl-6-[2-[6-ethynyl-4-(methoxymethoxy)-2-pyridinyl]ethynyl]-4-octoxypyridine (CID 102406955) is 2-dodec-1-ynyl-6-[2-[6-ethynyl-4-(methoxymethoxy)-2-pyridinyl]ethynyl]-4-octoxypyridine.
What is the SMILES notation for 2-dodec-1-ynyl-6-[2-[6-ethynyl-4-(methoxymethoxy)-2-pyridinyl]ethynyl]-4-octoxypyridine?
The canonical SMILES for 2-dodec-1-ynyl-6-[2-[6-ethynyl-4-(methoxymethoxy)-2-pyridinyl]ethynyl]-4-octoxypyridine is C#Cc1cc(OCOC)cc(C#Cc2cc(OCCCCCCCC)cc(C#CCCCCCCCCCC)n2)n1.
What is the InChIKey of 2-dodec-1-ynyl-6-[2-[6-ethynyl-4-(methoxymethoxy)-2-pyridinyl]ethynyl]-4-octoxypyridine?
The InChIKey is VLJYLNPRQWFXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2O3/c1-5-8-10-12-14-15-16-17-18-20-22-32-27-35(40-25-21-19-13-11-9-6-2)28-34(38-32)24-23-33-29-36(41-30-39-4)26-31(7-3)37-33/h3,26-29H,5-6,8-19,21,25,30H2,1-2,4H3.
What are the key properties of 2-dodec-1-ynyl-6-[2-[6-ethynyl-4-(methoxymethoxy)-2-pyridinyl]ethynyl]-4-octoxypyridine?
2-dodec-1-ynyl-6-[2-[6-ethynyl-4-(methoxymethoxy)-2-pyridinyl]ethynyl]-4-octoxypyridine has a molecular weight of 556.79 g/mol, XLogP of 8.46, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodec-1-ynyl-6-[2-[6-ethynyl-4-(methoxymethoxy)-2-pyridinyl]ethynyl]-4-octoxypyridine is sourced from PubChem (CID 102406955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).