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

C53H46FN3O — CID 164743372

IUPAC2-[6-[3-tert-butyl-5-(N-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(F)cc3)cc(-c3ccccc3O)n2)cc(N(c2ccccc2)c2cc(-c3ccc(C(C)(C)c4ccccc4)cc3)ccn2)c1
InChIInChI=1S/C53H46FN3O/c1-52(2,3)43-30-40(48-32-39(37-22-26-44(54)27-23-37)33-49(56-48)47-18-12-13-19-50(47)58)31-46(35-43)57(45-16-10-7-11-17-45)51-34-38(28-29-55-51)36-20-24-42(25-21-36)53(4,5)41-14-8-6-9-15-41/h6-35,58H,1-5H3
InChIKeySLBHGUCZDBZDOH-UHFFFAOYSA-N
MW759.97 g/mol
LogP14.08
Rot. Bonds9

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

2-[6-[3-tert-butyl-5-(N-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol (PubChem CID 164743372) has the molecular formula C53H46FN3O and a molecular weight of 759.97 g/mol. Its IUPAC name is 2-[6-[3-tert-butyl-5-(N-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol.

Molecular Properties

Compound Name2-[6-[3-tert-butyl-5-(N-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol
PubChem CID164743372
Molecular FormulaC53H46FN3O
Molecular Weight759.97 g/mol
Exact Mass759.36
IUPAC Name2-[6-[3-tert-butyl-5-(N-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(F)cc3)cc(-c3ccccc3O)n2)cc(N(c2ccccc2)c2cc(-c3ccc(C(C)(C)c4ccccc4)cc3)ccn2)c1
InChIInChI=1S/C53H46FN3O/c1-52(2,3)43-30-40(48-32-39(37-22-26-44(54)27-23-37)33-49(56-48)47-18-12-13-19-50(47)58)31-46(35-43)57(45-16-10-7-11-17-45)51-34-38(28-29-55-51)36-20-24-42(25-21-36)53(4,5)41-14-8-6-9-15-41/h6-35,58H,1-5H3
InChIKeySLBHGUCZDBZDOH-UHFFFAOYSA-N
XLogP14.08
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.97
LogP ≤ 514.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-Phenyl-6-(propyl-pyridin-2-ylmethyl-amino)-pyridin-2-yl]-phenol
CID 135529495
2-({[(2M)-[2,3'-bipyridin]-2'-yl]amino}methyl)-5-fluorophenol
CID 169452184
4-[6-(Ethyl-pyridin-4-ylmethyl-amino)-4-phenyl-pyridin-2-yl]-2-methyl-phenol
CID 135987666
2-Methyl-4-[4-phenyl-6-(propyl-pyridin-2-ylmethyl-amino)-pyridin-2-yl]-phenol
CID 135987672
2-Methyl-4-{6-[methyl-(2-pyridin-2-yl-ethyl)-amino]-4-phenyl-pyridin-2-yl}-phenol
CID 135529496
1-({4-[6-(Dimethylamino)(3-pyridyl)]phenyl}methyl)-2-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 18186390
4-[3-[4-[3-[[Ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol
CID 58199803
4-(2-{(5-Methylpyridin-2-yl)[4-(trifluoromethyl)benzyl]amino}ethyl)-2-propylphenol
CID 59643169
3-[2-[2-Fluoro-4-[2,3,6-trimethyl-4-[6-(3-methylbut-2-enylamino)-3-pyridinyl]phenyl]phenyl]ethyl]phenol
CID 60087580
4-[2-[(5-Methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-prop-2-enylphenol
CID 69099574
4-Fluoro-2-[4-(4-phenylphenyl)-6-pyridin-4-yl-2-pyridinyl]phenol
CID 135423087
2-[4-(3,5-Ditert-butylphenyl)-6-(4-fluoro-3-isoquinolin-3-ylphenyl)-2-pyridinyl]-3,6-difluorophenol
CID 136012898

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-tert-butyl-5-(N-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol?
The IUPAC name of 2-[6-[3-tert-butyl-5-(N-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol (CID 164743372) is 2-[6-[3-tert-butyl-5-(N-[4-[4-(2-phenylpropan-2-yl)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-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol?
The canonical SMILES for 2-[6-[3-tert-butyl-5-(N-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol is CC(C)(C)c1cc(-c2cc(-c3ccc(F)cc3)cc(-c3ccccc3O)n2)cc(N(c2ccccc2)c2cc(-c3ccc(C(C)(C)c4ccccc4)cc3)ccn2)c1.
What is the InChIKey of 2-[6-[3-tert-butyl-5-(N-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol?
The InChIKey is SLBHGUCZDBZDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46FN3O/c1-52(2,3)43-30-40(48-32-39(37-22-26-44(54)27-23-37)33-49(56-48)47-18-12-13-19-50(47)58)31-46(35-43)57(45-16-10-7-11-17-45)51-34-38(28-29-55-51)36-20-24-42(25-21-36)53(4,5)41-14-8-6-9-15-41/h6-35,58H,1-5H3.
What are the key properties of 2-[6-[3-tert-butyl-5-(N-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol?
2-[6-[3-tert-butyl-5-(N-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol has a molecular weight of 759.97 g/mol, XLogP of 14.08, 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-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol is sourced from PubChem (CID 164743372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).