5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-[5-[5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-pyridinyl]-2,4-difluorophenyl]pyridine

C80H122F2N2O6 — CID 158712311

IUPAC5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-[5-[5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-pyridinyl]-2,4-difluorophenyl]pyridine
SMILESCCCCCCCCCCCCOc1cc(COc2ccc(-c3cc(-c4ccc(OCc5cc(C)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c5)cn4)c(F)cc3F)nc2)cc(C)c1OCCCCCCCCCCCC
InChIInChI=1S/C80H122F2N2O6/c1-7-11-15-19-23-27-31-35-39-43-51-85-77-57-67(55-65(5)79(77)87-53-45-41-37-33-29-25-21-17-13-9-3)63-89-69-47-49-75(83-61-69)71-59-72(74(82)60-73(71)81)76-50-48-70(62-84-76)90-64-68-56-66(6)80(88-54-46-42-38-34-30-26-22-18-14-10-4)78(58-68)86-52-44-40-36-32-28-24-20-16-12-8-2/h47-50,55-62H,7-46,51-54,63-64H2,1-6H3
InChIKeyYEMRXPYCZINWNC-UHFFFAOYSA-N
MW1245.86 g/mol
LogP25.06
Rot. Bonds56

About 5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-[5-[5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-pyridinyl]-2,4-difluorophenyl]pyridine

5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-[5-[5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-pyridinyl]-2,4-difluorophenyl]pyridine (PubChem CID 158712311) has the molecular formula C80H122F2N2O6 and a molecular weight of 1245.86 g/mol. Its IUPAC name is 5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-[5-[5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-pyridinyl]-2,4-difluorophenyl]pyridine.

Molecular Properties

Compound Name5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-[5-[5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-pyridinyl]-2,4-difluorophenyl]pyridine
PubChem CID158712311
Molecular FormulaC80H122F2N2O6
Molecular Weight1245.86 g/mol
Exact Mass1244.93
IUPAC Name5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-[5-[5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-pyridinyl]-2,4-difluorophenyl]pyridine
SMILESCCCCCCCCCCCCOc1cc(COc2ccc(-c3cc(-c4ccc(OCc5cc(C)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c5)cn4)c(F)cc3F)nc2)cc(C)c1OCCCCCCCCCCCC
InChIInChI=1S/C80H122F2N2O6/c1-7-11-15-19-23-27-31-35-39-43-51-85-77-57-67(55-65(5)79(77)87-53-45-41-37-33-29-25-21-17-13-9-3)63-89-69-47-49-75(83-61-69)71-59-72(74(82)60-73(71)81)76-50-48-70(62-84-76)90-64-68-56-66(6)80(88-54-46-42-38-34-30-26-22-18-14-10-4)78(58-68)86-52-44-40-36-32-28-24-20-16-12-8-2/h47-50,55-62H,7-46,51-54,63-64H2,1-6H3
InChIKeyYEMRXPYCZINWNC-UHFFFAOYSA-N
XLogP25.06
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds56
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001245.86
LogP ≤ 525.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-[5-[5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-pyridinyl]-2,4-difluorophenyl]pyridine?
The IUPAC name of 5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-[5-[5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-pyridinyl]-2,4-difluorophenyl]pyridine (CID 158712311) is 5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-[5-[5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-pyridinyl]-2,4-difluorophenyl]pyridine.
What is the SMILES notation for 5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-[5-[5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-pyridinyl]-2,4-difluorophenyl]pyridine?
The canonical SMILES for 5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-[5-[5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-pyridinyl]-2,4-difluorophenyl]pyridine is CCCCCCCCCCCCOc1cc(COc2ccc(-c3cc(-c4ccc(OCc5cc(C)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c5)cn4)c(F)cc3F)nc2)cc(C)c1OCCCCCCCCCCCC.
What is the InChIKey of 5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-[5-[5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-pyridinyl]-2,4-difluorophenyl]pyridine?
The InChIKey is YEMRXPYCZINWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H122F2N2O6/c1-7-11-15-19-23-27-31-35-39-43-51-85-77-57-67(55-65(5)79(77)87-53-45-41-37-33-29-25-21-17-13-9-3)63-89-69-47-49-75(83-61-69)71-59-72(74(82)60-73(71)81)76-50-48-70(62-84-76)90-64-68-56-66(6)80(88-54-46-42-38-34-30-26-22-18-14-10-4)78(58-68)86-52-44-40-36-32-28-24-20-16-12-8-2/h47-50,55-62H,7-46,51-54,63-64H2,1-6H3.
What are the key properties of 5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-[5-[5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-pyridinyl]-2,4-difluorophenyl]pyridine?
5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-[5-[5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-pyridinyl]-2,4-difluorophenyl]pyridine has a molecular weight of 1245.86 g/mol, XLogP of 25.06, 56 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-[5-[5-[(3,4-didodecoxy-5-methylphenyl)methoxy]-2-pyridinyl]-2,4-difluorophenyl]pyridine is sourced from PubChem (CID 158712311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).