2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)-5-phenylmethoxyphenyl]-4-phenylmethoxyphenyl]-5-fluoropyridine

C44H42F2N2O2 — CID 155908908

IUPAC2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)-5-phenylmethoxyphenyl]-4-phenylmethoxyphenyl]-5-fluoropyridine
SMILESCC(C)(C)c1cc(-c2ccc(F)cn2)c(-c2cc(OCc3ccccc3)c(C(C)(C)C)cc2-c2ccc(F)cn2)cc1OCc1ccccc1
InChIInChI=1S/C44H42F2N2O2/c1-43(2,3)37-21-35(39-19-17-31(45)25-47-39)33(23-41(37)49-27-29-13-9-7-10-14-29)34-24-42(50-28-30-15-11-8-12-16-30)38(44(4,5)6)22-36(34)40-20-18-32(46)26-48-40/h7-26H,27-28H2,1-6H3
InChIKeyXMLURALJMQENIY-UHFFFAOYSA-N
MW668.83 g/mol
LogP11.51
Rot. Bonds9

About 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)-5-phenylmethoxyphenyl]-4-phenylmethoxyphenyl]-5-fluoropyridine

2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)-5-phenylmethoxyphenyl]-4-phenylmethoxyphenyl]-5-fluoropyridine (PubChem CID 155908908) has the molecular formula C44H42F2N2O2 and a molecular weight of 668.83 g/mol. Its IUPAC name is 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)-5-phenylmethoxyphenyl]-4-phenylmethoxyphenyl]-5-fluoropyridine.

Molecular Properties

Compound Name2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)-5-phenylmethoxyphenyl]-4-phenylmethoxyphenyl]-5-fluoropyridine
PubChem CID155908908
Molecular FormulaC44H42F2N2O2
Molecular Weight668.83 g/mol
Exact Mass668.32
IUPAC Name2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)-5-phenylmethoxyphenyl]-4-phenylmethoxyphenyl]-5-fluoropyridine
SMILESCC(C)(C)c1cc(-c2ccc(F)cn2)c(-c2cc(OCc3ccccc3)c(C(C)(C)C)cc2-c2ccc(F)cn2)cc1OCc1ccccc1
InChIInChI=1S/C44H42F2N2O2/c1-43(2,3)37-21-35(39-19-17-31(45)25-47-39)33(23-41(37)49-27-29-13-9-7-10-14-29)34-24-42(50-28-30-15-11-8-12-16-30)38(44(4,5)6)22-36(34)40-20-18-32(46)26-48-40/h7-26H,27-28H2,1-6H3
InChIKeyXMLURALJMQENIY-UHFFFAOYSA-N
XLogP11.51
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.83
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)-5-phenylmethoxyphenyl]-4-phenylmethoxyphenyl]-5-fluoropyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Phenyl-7-(piperidin-3-ylmethoxy)isoquinoline
CID 42618154
(2R,3S,4aR,10aR)-4a-Ethyl-7-(2-methylpyridin-3-ylmethoxy)-2-phenyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,3-diol
CID 25235364
(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-pyridin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 53464819
5,7-Dimethyl-6-[4-(morpholinomethyl)phenyl]-4-(3-pyridyl)chromen-2-one
CID 71549074
8-[4-[2-(2-Isoquinolin-8-ylphenoxy)ethyl]phenyl]isoquinoline
CID 162644445
6-Phenyl-7-(pyridin-3-ylmethoxy)isoquinoline
CID 42618161
6-Phenyl-7-(pyridin-4-ylmethoxy)isoquinoline
CID 42618162
3-(2-Methoxy-6-pyridin-3-yl-1-naphthyl)pyridine
CID 11544136
3-[6-(Benzyloxy)-2-naphthyl]pyridine
CID 11702331
2-[2-[2-[2-[4-[6-[4-[2-[2-(2-Pyridin-2-ylethynyl)phenyl]ethynyl]phenoxy]hexoxy]phenyl]ethynyl]phenyl]ethynyl]pyridine
CID 25198629
(2R,4aR,10aR)-4a-Ethyl-7-(2-methylpyridin-3-ylmethoxy)-2-phenyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-ol
CID 25258382
(1-(3-(7-((5-(2-Fluorophenyl)pyridin-2-yl)methoxy)-1,2,3,4-tetrahydronaphthalen-1-yl)propyl)piperidin-3-yl)methanol
CID 44438473

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)-5-phenylmethoxyphenyl]-4-phenylmethoxyphenyl]-5-fluoropyridine?
The IUPAC name of 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)-5-phenylmethoxyphenyl]-4-phenylmethoxyphenyl]-5-fluoropyridine (CID 155908908) is 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)-5-phenylmethoxyphenyl]-4-phenylmethoxyphenyl]-5-fluoropyridine.
What is the SMILES notation for 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)-5-phenylmethoxyphenyl]-4-phenylmethoxyphenyl]-5-fluoropyridine?
The canonical SMILES for 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)-5-phenylmethoxyphenyl]-4-phenylmethoxyphenyl]-5-fluoropyridine is CC(C)(C)c1cc(-c2ccc(F)cn2)c(-c2cc(OCc3ccccc3)c(C(C)(C)C)cc2-c2ccc(F)cn2)cc1OCc1ccccc1.
What is the InChIKey of 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)-5-phenylmethoxyphenyl]-4-phenylmethoxyphenyl]-5-fluoropyridine?
The InChIKey is XMLURALJMQENIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42F2N2O2/c1-43(2,3)37-21-35(39-19-17-31(45)25-47-39)33(23-41(37)49-27-29-13-9-7-10-14-29)34-24-42(50-28-30-15-11-8-12-16-30)38(44(4,5)6)22-36(34)40-20-18-32(46)26-48-40/h7-26H,27-28H2,1-6H3.
What are the key properties of 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)-5-phenylmethoxyphenyl]-4-phenylmethoxyphenyl]-5-fluoropyridine?
2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)-5-phenylmethoxyphenyl]-4-phenylmethoxyphenyl]-5-fluoropyridine has a molecular weight of 668.83 g/mol, XLogP of 11.51, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)-5-phenylmethoxyphenyl]-4-phenylmethoxyphenyl]-5-fluoropyridine is sourced from PubChem (CID 155908908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).