2-[6-[3-tert-butyl-5-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol

C52H44FN3O — CID 164742034

IUPAC2-[6-[3-tert-butyl-5-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol
SMILESCC(c1ccccc1)c1ccc(-c2ccnc(N(c3ccccc3)c3cc(-c4cc(-c5ccc(F)cc5)cc(-c5ccccc5O)n4)cc(C(C)(C)C)c3)c2)cc1
InChIInChI=1S/C52H44FN3O/c1-35(36-13-7-5-8-14-36)37-19-21-38(22-20-37)40-27-28-54-51(33-40)56(45-15-9-6-10-16-45)46-30-42(29-43(34-46)52(2,3)4)48-31-41(39-23-25-44(53)26-24-39)32-49(55-48)47-17-11-12-18-50(47)57/h5-35,57H,1-4H3
InChIKeyXFWGQMKHEDTRNN-UHFFFAOYSA-N
MW745.94 g/mol
LogP13.91
Rot. Bonds9

About 2-[6-[3-tert-butyl-5-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol

2-[6-[3-tert-butyl-5-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol (PubChem CID 164742034) has the molecular formula C52H44FN3O and a molecular weight of 745.94 g/mol. Its IUPAC name is 2-[6-[3-tert-butyl-5-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol.

Molecular Properties

Compound Name2-[6-[3-tert-butyl-5-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol
PubChem CID164742034
Molecular FormulaC52H44FN3O
Molecular Weight745.94 g/mol
Exact Mass745.35
IUPAC Name2-[6-[3-tert-butyl-5-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol
SMILESCC(c1ccccc1)c1ccc(-c2ccnc(N(c3ccccc3)c3cc(-c4cc(-c5ccc(F)cc5)cc(-c5ccccc5O)n4)cc(C(C)(C)C)c3)c2)cc1
InChIInChI=1S/C52H44FN3O/c1-35(36-13-7-5-8-14-36)37-19-21-38(22-20-37)40-27-28-54-51(33-40)56(45-15-9-6-10-16-45)46-30-42(29-43(34-46)52(2,3)4)48-31-41(39-23-25-44(53)26-24-39)32-49(55-48)47-17-11-12-18-50(47)57/h5-35,57H,1-4H3
InChIKeyXFWGQMKHEDTRNN-UHFFFAOYSA-N
XLogP13.91
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.94
LogP ≤ 513.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-[3-tert-butyl-5-(N-[4-(2-phenylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-(4-phenylphenyl)-2-pyridinyl]phenol
CID 164742880
2-[6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)benzene-6-id-1-yl]-4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]phenol;platinum
CID 164742406
2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-[4-(dimethylamino)-2-pyridinyl]anilino)phenyl]-2-pyridinyl]phenol
CID 136600908
2,4-ditert-butyl-6-[4-phenyl-6-[3-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum
CID 164743326
2-[4-[4-(1-phenylethyl)phenyl]-6-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-2-pyridinyl]-4-(2-phenylpropan-2-yl)phenol
CID 164742870
2-[6-[3-[4-(1-phenylethyl)-N-pyridin-2-ylanilino]phenyl]-2-pyridinyl]phenol
CID 164742080
2-[4-tert-butyl-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4-(2-phenylpropan-2-yl)phenol
CID 164742517
2-[4-(4-benzylphenyl)-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol
CID 164742330
2,4-ditert-butyl-6-[6-[3-tert-butyl-5-(N-[4-(2-naphthalen-1-ylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-phenyl-2-pyridinyl]phenol
CID 164742595
2-[4-(N-phenylanilino)-6-[3-(3-phenyl-N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol
CID 155627571
N-[3-[4-(3,5-ditert-butylphenyl)-6-(3-phenyl-1H-indazol-7-yl)-2-pyridinyl]phenyl]-N-phenylpyridin-2-amine
CID 140854118
2-[6-[3-[anthracen-9-yl(pyridin-2-yl)amino]phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol
CID 136600920

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-tert-butyl-5-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol?
The IUPAC name of 2-[6-[3-tert-butyl-5-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol (CID 164742034) is 2-[6-[3-tert-butyl-5-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol.
What is the SMILES notation for 2-[6-[3-tert-butyl-5-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol?
The canonical SMILES for 2-[6-[3-tert-butyl-5-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol is CC(c1ccccc1)c1ccc(-c2ccnc(N(c3ccccc3)c3cc(-c4cc(-c5ccc(F)cc5)cc(-c5ccccc5O)n4)cc(C(C)(C)C)c3)c2)cc1.
What is the InChIKey of 2-[6-[3-tert-butyl-5-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol?
The InChIKey is XFWGQMKHEDTRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44FN3O/c1-35(36-13-7-5-8-14-36)37-19-21-38(22-20-37)40-27-28-54-51(33-40)56(45-15-9-6-10-16-45)46-30-42(29-43(34-46)52(2,3)4)48-31-41(39-23-25-44(53)26-24-39)32-49(55-48)47-17-11-12-18-50(47)57/h5-35,57H,1-4H3.
What are the key properties of 2-[6-[3-tert-butyl-5-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol?
2-[6-[3-tert-butyl-5-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol has a molecular weight of 745.94 g/mol, XLogP of 13.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-tert-butyl-5-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol is sourced from PubChem (CID 164742034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).