2-[4-[2-[3,5-bis[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]phenyl]phenyl]phenyl]-5-fluoropyridine

C51H40F3N3O2 — CID 165148572

IUPAC2-[4-[2-[3,5-bis[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]phenyl]phenyl]phenyl]-5-fluoropyridine
SMILESCC(C)(Oc1cc(OC(C)(C)c2ccc(-c3ccc(F)cn3)cc2)cc(-c2ccccc2-c2ccc(-c3ccc(F)cn3)cc2)c1)c1ccc(-c2ccc(F)cn2)cc1
InChIInChI=1S/C51H40F3N3O2/c1-50(2,38-17-13-35(14-18-38)48-25-22-41(53)31-56-48)58-43-27-37(46-8-6-5-7-45(46)33-9-11-34(12-10-33)47-24-21-40(52)30-55-47)28-44(29-43)59-51(3,4)39-19-15-36(16-20-39)49-26-23-42(54)32-57-49/h5-32H,1-4H3
InChIKeyILWMHTUIXLFYDU-UHFFFAOYSA-N
MW783.89 g/mol
LogP13.25
Rot. Bonds11

About 2-[4-[2-[3,5-bis[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]phenyl]phenyl]phenyl]-5-fluoropyridine

2-[4-[2-[3,5-bis[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]phenyl]phenyl]phenyl]-5-fluoropyridine (PubChem CID 165148572) has the molecular formula C51H40F3N3O2 and a molecular weight of 783.89 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]phenyl]phenyl]phenyl]-5-fluoropyridine.

Molecular Properties

Compound Name2-[4-[2-[3,5-bis[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]phenyl]phenyl]phenyl]-5-fluoropyridine
PubChem CID165148572
Molecular FormulaC51H40F3N3O2
Molecular Weight783.89 g/mol
Exact Mass783.31
IUPAC Name2-[4-[2-[3,5-bis[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]phenyl]phenyl]phenyl]-5-fluoropyridine
SMILESCC(C)(Oc1cc(OC(C)(C)c2ccc(-c3ccc(F)cn3)cc2)cc(-c2ccccc2-c2ccc(-c3ccc(F)cn3)cc2)c1)c1ccc(-c2ccc(F)cn2)cc1
InChIInChI=1S/C51H40F3N3O2/c1-50(2,38-17-13-35(14-18-38)48-25-22-41(53)31-56-48)58-43-27-37(46-8-6-5-7-45(46)33-9-11-34(12-10-33)47-24-21-40(52)30-55-47)28-44(29-43)59-51(3,4)39-19-15-36(16-20-39)49-26-23-42(54)32-57-49/h5-32H,1-4H3
InChIKeyILWMHTUIXLFYDU-UHFFFAOYSA-N
XLogP13.25
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.89
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]phenyl]phenyl]phenyl]-5-fluoropyridine?
The IUPAC name of 2-[4-[2-[3,5-bis[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]phenyl]phenyl]phenyl]-5-fluoropyridine (CID 165148572) is 2-[4-[2-[3,5-bis[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]phenyl]phenyl]phenyl]-5-fluoropyridine.
What is the SMILES notation for 2-[4-[2-[3,5-bis[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]phenyl]phenyl]phenyl]-5-fluoropyridine?
The canonical SMILES for 2-[4-[2-[3,5-bis[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]phenyl]phenyl]phenyl]-5-fluoropyridine is CC(C)(Oc1cc(OC(C)(C)c2ccc(-c3ccc(F)cn3)cc2)cc(-c2ccccc2-c2ccc(-c3ccc(F)cn3)cc2)c1)c1ccc(-c2ccc(F)cn2)cc1.
What is the InChIKey of 2-[4-[2-[3,5-bis[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]phenyl]phenyl]phenyl]-5-fluoropyridine?
The InChIKey is ILWMHTUIXLFYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40F3N3O2/c1-50(2,38-17-13-35(14-18-38)48-25-22-41(53)31-56-48)58-43-27-37(46-8-6-5-7-45(46)33-9-11-34(12-10-33)47-24-21-40(52)30-55-47)28-44(29-43)59-51(3,4)39-19-15-36(16-20-39)49-26-23-42(54)32-57-49/h5-32H,1-4H3.
What are the key properties of 2-[4-[2-[3,5-bis[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]phenyl]phenyl]phenyl]-5-fluoropyridine?
2-[4-[2-[3,5-bis[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]phenyl]phenyl]phenyl]-5-fluoropyridine has a molecular weight of 783.89 g/mol, XLogP of 13.25, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3,5-bis[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]phenyl]phenyl]phenyl]-5-fluoropyridine is sourced from PubChem (CID 165148572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).