4-[[3,5-bis[(4-fluorophenyl)methoxy]phenoxy]-[3,5-bis(pyridin-4-ylmethoxy)phenoxy]-(4-fluorophenyl)methyl]pyridine

C50H38F3N3O6 — CID 142540609

IUPAC4-[[3,5-bis[(4-fluorophenyl)methoxy]phenoxy]-[3,5-bis(pyridin-4-ylmethoxy)phenoxy]-(4-fluorophenyl)methyl]pyridine
SMILESFc1ccc(COc2cc(OCc3ccc(F)cc3)cc(OC(Oc3cc(OCc4ccncc4)cc(OCc4ccncc4)c3)(c3ccncc3)c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C50H38F3N3O6/c51-41-7-1-35(2-8-41)31-57-44-25-45(58-32-36-3-9-42(52)10-4-36)28-48(27-44)61-50(40-17-23-56-24-18-40,39-5-11-43(53)12-6-39)62-49-29-46(59-33-37-13-19-54-20-14-37)26-47(30-49)60-34-38-15-21-55-22-16-38/h1-30H,31-34H2
InChIKeyJECMRKUGZAEFAR-UHFFFAOYSA-N
MW833.86 g/mol
LogP10.96
Rot. Bonds18

About 4-[[3,5-bis[(4-fluorophenyl)methoxy]phenoxy]-[3,5-bis(pyridin-4-ylmethoxy)phenoxy]-(4-fluorophenyl)methyl]pyridine

4-[[3,5-bis[(4-fluorophenyl)methoxy]phenoxy]-[3,5-bis(pyridin-4-ylmethoxy)phenoxy]-(4-fluorophenyl)methyl]pyridine (PubChem CID 142540609) has the molecular formula C50H38F3N3O6 and a molecular weight of 833.86 g/mol. Its IUPAC name is 4-[[3,5-bis[(4-fluorophenyl)methoxy]phenoxy]-[3,5-bis(pyridin-4-ylmethoxy)phenoxy]-(4-fluorophenyl)methyl]pyridine.

Molecular Properties

Compound Name4-[[3,5-bis[(4-fluorophenyl)methoxy]phenoxy]-[3,5-bis(pyridin-4-ylmethoxy)phenoxy]-(4-fluorophenyl)methyl]pyridine
PubChem CID142540609
Molecular FormulaC50H38F3N3O6
Molecular Weight833.86 g/mol
Exact Mass833.27
IUPAC Name4-[[3,5-bis[(4-fluorophenyl)methoxy]phenoxy]-[3,5-bis(pyridin-4-ylmethoxy)phenoxy]-(4-fluorophenyl)methyl]pyridine
SMILESFc1ccc(COc2cc(OCc3ccc(F)cc3)cc(OC(Oc3cc(OCc4ccncc4)cc(OCc4ccncc4)c3)(c3ccncc3)c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C50H38F3N3O6/c51-41-7-1-35(2-8-41)31-57-44-25-45(58-32-36-3-9-42(52)10-4-36)28-48(27-44)61-50(40-17-23-56-24-18-40,39-5-11-43(53)12-6-39)62-49-29-46(59-33-37-13-19-54-20-14-37)26-47(30-49)60-34-38-15-21-55-22-16-38/h1-30H,31-34H2
InChIKeyJECMRKUGZAEFAR-UHFFFAOYSA-N
XLogP10.96
TPSA94.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.86
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[3,5-Bis(4,4,5,5,5-pentafluoropentoxy)phenyl]-2-[4-[3,5-bis(4,4,5,5,5-pentafluoropentoxy)phenyl]-2-pyridinyl]pyridine
CID 132565560
2-[(26,27,28-Tripyridin-2-yloxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl)oxy]pyridine
CID 15514514
4,4'-Bis[[3'',5''-bis[3''',5'''-bis(benzyloxy)]benzyloxy]phenylethyl]-2,2'-b ipyridine
CID 60083047
1,3,5-Tris(pyridin-4-ylmethoxy)benzene
CID 91203977
3-[2,2-Difluoro-6-(3-phenylmethoxyphenoxy)hexyl]pyridine
CID 67529409
5-[3-[(4-Butoxyphenyl)methyl]-2-(4-ethoxyphenyl)-1,5-bis(6-fluoro-3-pyridinyl)-4-(4-propoxyphenyl)pentan-3-yl]-2-fluoropyridine
CID 67924038
5-[3-[4-(4-Butoxyphenyl)cyclohexyl]-4-(6-fluoro-3-pyridinyl)-2-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine
CID 67924046
[3,5-Bis[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]phenyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane
CID 87384623
2-[(2-Phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]-5-(trifluoromethyl)pyridine
CID 87884878
5-[2-[3,5-Bis[2-(6-phenyl-3-pyridinyl)propan-2-yloxy]phenyl]-4-fluorophenyl]-2-phenyl-4-(4-phenylphenyl)pyridine
CID 165148451
2-[4-[2-[3,5-Bis[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]phenyl]phenyl]phenyl]-5-fluoropyridine
CID 165148572
5-Fluoro-2-[4-[2-[3-[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine
CID 165149284

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis[(4-fluorophenyl)methoxy]phenoxy]-[3,5-bis(pyridin-4-ylmethoxy)phenoxy]-(4-fluorophenyl)methyl]pyridine?
The IUPAC name of 4-[[3,5-bis[(4-fluorophenyl)methoxy]phenoxy]-[3,5-bis(pyridin-4-ylmethoxy)phenoxy]-(4-fluorophenyl)methyl]pyridine (CID 142540609) is 4-[[3,5-bis[(4-fluorophenyl)methoxy]phenoxy]-[3,5-bis(pyridin-4-ylmethoxy)phenoxy]-(4-fluorophenyl)methyl]pyridine.
What is the SMILES notation for 4-[[3,5-bis[(4-fluorophenyl)methoxy]phenoxy]-[3,5-bis(pyridin-4-ylmethoxy)phenoxy]-(4-fluorophenyl)methyl]pyridine?
The canonical SMILES for 4-[[3,5-bis[(4-fluorophenyl)methoxy]phenoxy]-[3,5-bis(pyridin-4-ylmethoxy)phenoxy]-(4-fluorophenyl)methyl]pyridine is Fc1ccc(COc2cc(OCc3ccc(F)cc3)cc(OC(Oc3cc(OCc4ccncc4)cc(OCc4ccncc4)c3)(c3ccncc3)c3ccc(F)cc3)c2)cc1.
What is the InChIKey of 4-[[3,5-bis[(4-fluorophenyl)methoxy]phenoxy]-[3,5-bis(pyridin-4-ylmethoxy)phenoxy]-(4-fluorophenyl)methyl]pyridine?
The InChIKey is JECMRKUGZAEFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38F3N3O6/c51-41-7-1-35(2-8-41)31-57-44-25-45(58-32-36-3-9-42(52)10-4-36)28-48(27-44)61-50(40-17-23-56-24-18-40,39-5-11-43(53)12-6-39)62-49-29-46(59-33-37-13-19-54-20-14-37)26-47(30-49)60-34-38-15-21-55-22-16-38/h1-30H,31-34H2.
What are the key properties of 4-[[3,5-bis[(4-fluorophenyl)methoxy]phenoxy]-[3,5-bis(pyridin-4-ylmethoxy)phenoxy]-(4-fluorophenyl)methyl]pyridine?
4-[[3,5-bis[(4-fluorophenyl)methoxy]phenoxy]-[3,5-bis(pyridin-4-ylmethoxy)phenoxy]-(4-fluorophenyl)methyl]pyridine has a molecular weight of 833.86 g/mol, XLogP of 10.96, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis[(4-fluorophenyl)methoxy]phenoxy]-[3,5-bis(pyridin-4-ylmethoxy)phenoxy]-(4-fluorophenyl)methyl]pyridine is sourced from PubChem (CID 142540609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).