4-[5-(4-hydroxyphenyl)-3,6-di(icosyl)pyrazin-2-yl]phenol

C56H92N2O2 — CID 139631881

IUPAC4-[5-(4-hydroxyphenyl)-3,6-di(icosyl)pyrazin-2-yl]phenol
SMILESCCCCCCCCCCCCCCCCCCCCc1nc(-c2ccc(O)cc2)c(CCCCCCCCCCCCCCCCCCCC)nc1-c1ccc(O)cc1
InChIInChI=1S/C56H92N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-53-55(49-41-45-51(59)46-42-49)58-54(56(57-53)50-43-47-52(60)48-44-50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-48,59-60H,3-40H2,1-2H3
InChIKeySFWHHMFMLJENRO-UHFFFAOYSA-N
MW825.36 g/mol
LogP18.39
Rot. Bonds40

About 4-[5-(4-hydroxyphenyl)-3,6-di(icosyl)pyrazin-2-yl]phenol

4-[5-(4-hydroxyphenyl)-3,6-di(icosyl)pyrazin-2-yl]phenol (PubChem CID 139631881) has the molecular formula C56H92N2O2 and a molecular weight of 825.36 g/mol. Its IUPAC name is 4-[5-(4-hydroxyphenyl)-3,6-di(icosyl)pyrazin-2-yl]phenol.

Molecular Properties

Compound Name4-[5-(4-hydroxyphenyl)-3,6-di(icosyl)pyrazin-2-yl]phenol
PubChem CID139631881
Molecular FormulaC56H92N2O2
Molecular Weight825.36 g/mol
Exact Mass824.72
IUPAC Name4-[5-(4-hydroxyphenyl)-3,6-di(icosyl)pyrazin-2-yl]phenol
SMILESCCCCCCCCCCCCCCCCCCCCc1nc(-c2ccc(O)cc2)c(CCCCCCCCCCCCCCCCCCCC)nc1-c1ccc(O)cc1
InChIInChI=1S/C56H92N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-53-55(49-41-45-51(59)46-42-49)58-54(56(57-53)50-43-47-52(60)48-44-50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-48,59-60H,3-40H2,1-2H3
InChIKeySFWHHMFMLJENRO-UHFFFAOYSA-N
XLogP18.39
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.36
LogP ≤ 518.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-(6-heptyl-3-pyridinyl)phenyl]phenol
CID 18795249
4-[3,6-bis(bromomethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]phenol
CID 139631899
tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
nickel;4-octylphenol
CID 87833867
4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenol
CID 137177178
5-methyl-2,4-bis(4-methylphenyl)-6-pentylpyrimidine
CID 12063039
barium(2+);hydride;4-nonylphenol
CID 173156845
calcium;hydride;4-tetradecylphenol
CID 174582359
calcium;hydride;4-octylphenol
CID 173256756
4-[4,5-di(heptadecyl)-1H-imidazol-2-yl]phenol;bis(tris(2,3,4,5,6-pentafluorophenyl)borane)
CID 172805466
4-(5-nonyl-2-pyridinyl)phenol
CID 135627063

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-hydroxyphenyl)-3,6-di(icosyl)pyrazin-2-yl]phenol?
The IUPAC name of 4-[5-(4-hydroxyphenyl)-3,6-di(icosyl)pyrazin-2-yl]phenol (CID 139631881) is 4-[5-(4-hydroxyphenyl)-3,6-di(icosyl)pyrazin-2-yl]phenol.
What is the SMILES notation for 4-[5-(4-hydroxyphenyl)-3,6-di(icosyl)pyrazin-2-yl]phenol?
The canonical SMILES for 4-[5-(4-hydroxyphenyl)-3,6-di(icosyl)pyrazin-2-yl]phenol is CCCCCCCCCCCCCCCCCCCCc1nc(-c2ccc(O)cc2)c(CCCCCCCCCCCCCCCCCCCC)nc1-c1ccc(O)cc1.
What is the InChIKey of 4-[5-(4-hydroxyphenyl)-3,6-di(icosyl)pyrazin-2-yl]phenol?
The InChIKey is SFWHHMFMLJENRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H92N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-53-55(49-41-45-51(59)46-42-49)58-54(56(57-53)50-43-47-52(60)48-44-50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-48,59-60H,3-40H2,1-2H3.
What are the key properties of 4-[5-(4-hydroxyphenyl)-3,6-di(icosyl)pyrazin-2-yl]phenol?
4-[5-(4-hydroxyphenyl)-3,6-di(icosyl)pyrazin-2-yl]phenol has a molecular weight of 825.36 g/mol, XLogP of 18.39, 40 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-hydroxyphenyl)-3,6-di(icosyl)pyrazin-2-yl]phenol is sourced from PubChem (CID 139631881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).