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

C103H127N7O7 — CID 102406961

IUPAC2,6-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
SMILESCCCCCCCCCCC#Cc1cc(OCCCCCCCC)cc(C#Cc2cc(=O)cc(C#Cc3cc(OCCCCCCCC)cc(C#Cc4cc(=O)cc(C#Cc5cc(OCCCCCCCC)cc(C#Cc6cc(=O)cc(C#Cc7cc(OCCCCCCCC)cc(C#CCCCCCCCCCC)n7)[nH]6)n5)[nH]4)n3)[nH]2)n1
InChIInChI=1S/C103H127N7O7/c1-7-13-19-25-31-33-35-37-39-45-51-83-75-100(114-65-47-41-27-21-15-9-3)77-91(104-83)59-53-85-69-97(111)71-87(106-85)55-61-93-79-102(116-67-49-43-29-23-17-11-5)81-95(109-93)63-57-89-73-99(113)74-90(108-89)58-64-96-82-103(117-68-50-44-30-24-18-12-6)80-94(110-96)62-56-88-72-98(112)70-86(107-88)54-60-92-78-101(115-66-48-42-28-22-16-10-4)76-84(105-92)52-46-40-38-36-34-32-26-20-14-8-2/h69-82H,7-44,47-50,65-68H2,1-6H3,(H,106,111)(H,107,112)(H,108,113)
InChIKeyXQAYPEZLSLNQPK-UHFFFAOYSA-N
MW1575.19 g/mol
LogP22.45
Rot. Bonds48

About 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

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 (PubChem CID 102406961) has the molecular formula C103H127N7O7 and a molecular weight of 1575.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,6-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
PubChem CID102406961
Molecular FormulaC103H127N7O7
Molecular Weight1575.19 g/mol
Exact Mass1573.98
IUPAC Name2,6-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
SMILESCCCCCCCCCCC#Cc1cc(OCCCCCCCC)cc(C#Cc2cc(=O)cc(C#Cc3cc(OCCCCCCCC)cc(C#Cc4cc(=O)cc(C#Cc5cc(OCCCCCCCC)cc(C#Cc6cc(=O)cc(C#Cc7cc(OCCCCCCCC)cc(C#CCCCCCCCCCC)n7)[nH]6)n5)[nH]4)n3)[nH]2)n1
InChIInChI=1S/C103H127N7O7/c1-7-13-19-25-31-33-35-37-39-45-51-83-75-100(114-65-47-41-27-21-15-9-3)77-91(104-83)59-53-85-69-97(111)71-87(106-85)55-61-93-79-102(116-67-49-43-29-23-17-11-5)81-95(109-93)63-57-89-73-99(113)74-90(108-89)58-64-96-82-103(117-68-50-44-30-24-18-12-6)80-94(110-96)62-56-88-72-98(112)70-86(107-88)54-60-92-78-101(115-66-48-42-28-22-16-10-4)76-84(105-92)52-46-40-38-36-34-32-26-20-14-8-2/h69-82H,7-44,47-50,65-68H2,1-6H3,(H,106,111)(H,107,112)(H,108,113)
InChIKeyXQAYPEZLSLNQPK-UHFFFAOYSA-N
XLogP22.45
TPSA187.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds48
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001575.19
LogP ≤ 522.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-[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 with MolForge

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Launch Full Analysis

Related Compounds

2-dodec-1-ynyl-6-[2-[6-ethynyl-4-(methoxymethoxy)-2-pyridinyl]ethynyl]-4-octoxypyridine
CID 102406955
2,6-bis[2-(4-methoxy-6-prop-1-ynyl-2-pyridinyl)ethynyl]-1H-pyridin-4-one;methanol
CID 139090702
2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine
CID 50942394
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
1,2,3-trichloro-5-heptoxybenzene
CID 101293566
2,5-bis[2-[5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]pyrazin-2-yl]ethynyl]pyrazine
CID 101334585
2-oct-1-ynylpyridine
CID 12931148
2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine
CID 58721235
4-(3-heptoxyphenyl)but-3-yn-1-ol
CID 54923421
2-[2-(4-hex-1-ynylphenyl)ethynyl]-5-octoxypyrimidine
CID 19050502

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCC#Cc1cc(OCCCCCCCC)cc(C#Cc2cc(=O)cc(C#Cc3cc(OCCCCCCCC)cc(C#Cc4cc(=O)cc(C#Cc5cc(OCCCCCCCC)cc(C#Cc6cc(=O)cc(C#Cc7cc(OCCCCCCCC)cc(C#CCCCCCCCCCC)n7)[nH]6)n5)[nH]4)n3)[nH]2)n1.
What is the InChIKey of 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?
The InChIKey is XQAYPEZLSLNQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C103H127N7O7/c1-7-13-19-25-31-33-35-37-39-45-51-83-75-100(114-65-47-41-27-21-15-9-3)77-91(104-83)59-53-85-69-97(111)71-87(106-85)55-61-93-79-102(116-67-49-43-29-23-17-11-5)81-95(109-93)63-57-89-73-99(113)74-90(108-89)58-64-96-82-103(117-68-50-44-30-24-18-12-6)80-94(110-96)62-56-88-72-98(112)70-86(107-88)54-60-92-78-101(115-66-48-42-28-22-16-10-4)76-84(105-92)52-46-40-38-36-34-32-26-20-14-8-2/h69-82H,7-44,47-50,65-68H2,1-6H3,(H,106,111)(H,107,112)(H,108,113).
What are the key properties of 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?
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 has a molecular weight of 1575.19 g/mol, XLogP of 22.45, 48 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102406961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).