2-[2,4-difluoro-5-[5-[2-(3,4,5-tridodecoxyphenyl)ethyl]-2-pyridinyl]phenyl]-5-[2-(3,4,5-tridodecoxyphenyl)ethyl]pyridine

C104H170F2N2O6 — CID 59621413

IUPAC2-[2,4-difluoro-5-[5-[2-(3,4,5-tridodecoxyphenyl)ethyl]-2-pyridinyl]phenyl]-5-[2-(3,4,5-tridodecoxyphenyl)ethyl]pyridine
SMILESCCCCCCCCCCCCOc1cc(CCc2ccc(-c3cc(-c4ccc(CCc5cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c5)cn4)c(F)cc3F)nc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C104H170F2N2O6/c1-7-13-19-25-31-37-43-49-55-61-75-109-99-81-91(82-100(110-76-62-56-50-44-38-32-26-20-14-8-2)103(99)113-79-65-59-53-47-41-35-29-23-17-11-5)69-67-89-71-73-97(107-87-89)93-85-94(96(106)86-95(93)105)98-74-72-90(88-108-98)68-70-92-83-101(111-77-63-57-51-45-39-33-27-21-15-9-3)104(114-80-66-60-54-48-42-36-30-24-18-12-6)102(84-92)112-78-64-58-52-46-40-34-28-22-16-10-4/h71-74,81-88H,7-70,75-80H2,1-6H3
InChIKeyJPPYPAWEIUTFCN-UHFFFAOYSA-N
MW1582.51 g/mol
LogP33.46
Rot. Bonds80

About 2-[2,4-difluoro-5-[5-[2-(3,4,5-tridodecoxyphenyl)ethyl]-2-pyridinyl]phenyl]-5-[2-(3,4,5-tridodecoxyphenyl)ethyl]pyridine

2-[2,4-difluoro-5-[5-[2-(3,4,5-tridodecoxyphenyl)ethyl]-2-pyridinyl]phenyl]-5-[2-(3,4,5-tridodecoxyphenyl)ethyl]pyridine (PubChem CID 59621413) has the molecular formula C104H170F2N2O6 and a molecular weight of 1582.51 g/mol. Its IUPAC name is 2-[2,4-difluoro-5-[5-[2-(3,4,5-tridodecoxyphenyl)ethyl]-2-pyridinyl]phenyl]-5-[2-(3,4,5-tridodecoxyphenyl)ethyl]pyridine.

Molecular Properties

Compound Name2-[2,4-difluoro-5-[5-[2-(3,4,5-tridodecoxyphenyl)ethyl]-2-pyridinyl]phenyl]-5-[2-(3,4,5-tridodecoxyphenyl)ethyl]pyridine
PubChem CID59621413
Molecular FormulaC104H170F2N2O6
Molecular Weight1582.51 g/mol
Exact Mass1581.30
IUPAC Name2-[2,4-difluoro-5-[5-[2-(3,4,5-tridodecoxyphenyl)ethyl]-2-pyridinyl]phenyl]-5-[2-(3,4,5-tridodecoxyphenyl)ethyl]pyridine
SMILESCCCCCCCCCCCCOc1cc(CCc2ccc(-c3cc(-c4ccc(CCc5cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c5)cn4)c(F)cc3F)nc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C104H170F2N2O6/c1-7-13-19-25-31-37-43-49-55-61-75-109-99-81-91(82-100(110-76-62-56-50-44-38-32-26-20-14-8-2)103(99)113-79-65-59-53-47-41-35-29-23-17-11-5)69-67-89-71-73-97(107-87-89)93-85-94(96(106)86-95(93)105)98-74-72-90(88-108-98)68-70-92-83-101(111-77-63-57-51-45-39-33-27-21-15-9-3)104(114-80-66-60-54-48-42-36-30-24-18-12-6)102(84-92)112-78-64-58-52-46-40-34-28-22-16-10-4/h71-74,81-88H,7-70,75-80H2,1-6H3
InChIKeyJPPYPAWEIUTFCN-UHFFFAOYSA-N
XLogP33.46
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds80
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001582.51
LogP ≤ 533.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2,4-difluoro-5-[5-[2-(3,4,5-tridodecoxyphenyl)ethyl]-2-pyridinyl]phenyl]-5-[2-(3,4,5-tridodecoxyphenyl)ethyl]pyridine with MolForge

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Related Compounds

2-[2,4-difluoro-5-(5-methyl-2-pyridinyl)phenyl]-5-dodecylpyridine
CID 162214367
2-(2-fluoro-4-hexoxyphenyl)-5-hexylpyridine
CID 19101204
2-(2-fluoro-4-hexoxyphenyl)-5-propylpyridine
CID 19101298
2-(2-fluoro-4-octoxyphenyl)-5-propylpyridine
CID 19101199
(4-dodecoxy-3,5-dimethylphenyl) 6-[5-[5-(3,4-didodecoxy-5-methylphenoxy)carbonyl-2-pyridinyl]-2,4-difluorophenyl]pyridine-3-carboxylate
CID 157326877
2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine
CID 21286203
2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine
CID 21286212
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
5-butyl-2-(3-fluoro-4-pentoxyphenyl)pyridine
CID 21286166
2-(4-butoxy-2-fluorophenyl)-5-butylpyridine
CID 19101153

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-difluoro-5-[5-[2-(3,4,5-tridodecoxyphenyl)ethyl]-2-pyridinyl]phenyl]-5-[2-(3,4,5-tridodecoxyphenyl)ethyl]pyridine?
The IUPAC name of 2-[2,4-difluoro-5-[5-[2-(3,4,5-tridodecoxyphenyl)ethyl]-2-pyridinyl]phenyl]-5-[2-(3,4,5-tridodecoxyphenyl)ethyl]pyridine (CID 59621413) is 2-[2,4-difluoro-5-[5-[2-(3,4,5-tridodecoxyphenyl)ethyl]-2-pyridinyl]phenyl]-5-[2-(3,4,5-tridodecoxyphenyl)ethyl]pyridine.
What is the SMILES notation for 2-[2,4-difluoro-5-[5-[2-(3,4,5-tridodecoxyphenyl)ethyl]-2-pyridinyl]phenyl]-5-[2-(3,4,5-tridodecoxyphenyl)ethyl]pyridine?
The canonical SMILES for 2-[2,4-difluoro-5-[5-[2-(3,4,5-tridodecoxyphenyl)ethyl]-2-pyridinyl]phenyl]-5-[2-(3,4,5-tridodecoxyphenyl)ethyl]pyridine is CCCCCCCCCCCCOc1cc(CCc2ccc(-c3cc(-c4ccc(CCc5cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c5)cn4)c(F)cc3F)nc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 2-[2,4-difluoro-5-[5-[2-(3,4,5-tridodecoxyphenyl)ethyl]-2-pyridinyl]phenyl]-5-[2-(3,4,5-tridodecoxyphenyl)ethyl]pyridine?
The InChIKey is JPPYPAWEIUTFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H170F2N2O6/c1-7-13-19-25-31-37-43-49-55-61-75-109-99-81-91(82-100(110-76-62-56-50-44-38-32-26-20-14-8-2)103(99)113-79-65-59-53-47-41-35-29-23-17-11-5)69-67-89-71-73-97(107-87-89)93-85-94(96(106)86-95(93)105)98-74-72-90(88-108-98)68-70-92-83-101(111-77-63-57-51-45-39-33-27-21-15-9-3)104(114-80-66-60-54-48-42-36-30-24-18-12-6)102(84-92)112-78-64-58-52-46-40-34-28-22-16-10-4/h71-74,81-88H,7-70,75-80H2,1-6H3.
What are the key properties of 2-[2,4-difluoro-5-[5-[2-(3,4,5-tridodecoxyphenyl)ethyl]-2-pyridinyl]phenyl]-5-[2-(3,4,5-tridodecoxyphenyl)ethyl]pyridine?
2-[2,4-difluoro-5-[5-[2-(3,4,5-tridodecoxyphenyl)ethyl]-2-pyridinyl]phenyl]-5-[2-(3,4,5-tridodecoxyphenyl)ethyl]pyridine has a molecular weight of 1582.51 g/mol, XLogP of 33.46, 80 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-difluoro-5-[5-[2-(3,4,5-tridodecoxyphenyl)ethyl]-2-pyridinyl]phenyl]-5-[2-(3,4,5-tridodecoxyphenyl)ethyl]pyridine is sourced from PubChem (CID 59621413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).