2,4-ditert-butyl-6-[6-[3-(N-[4-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]anilino)-5-phenylphenyl]-4-phenyl-2-pyridinyl]phenol

C57H54FN3O — CID 164742671

IUPAC2,4-ditert-butyl-6-[6-[3-(N-[4-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]anilino)-5-phenylphenyl]-4-phenyl-2-pyridinyl]phenol
SMILESCC(C)(C)c1cc(-c2cc(-c3ccccc3)cc(-c3cc(-c4ccccc4)cc(N(c4ccccc4)c4cc(C(C)(C)c5ccc(F)cc5)ccn4)c3)n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C57H54FN3O/c1-55(2,3)45-35-49(54(62)50(36-45)56(4,5)6)52-34-41(39-20-14-10-15-21-39)33-51(60-52)42-30-40(38-18-12-9-13-19-38)31-48(32-42)61(47-22-16-11-17-23-47)53-37-44(28-29-59-53)57(7,8)43-24-26-46(58)27-25-43/h9-37,62H,1-8H3
InChIKeyQWLWHKSDUJPCII-UHFFFAOYSA-N
MW816.08 g/mol
LogP15.38
Rot. Bonds9

About 2,4-ditert-butyl-6-[6-[3-(N-[4-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]anilino)-5-phenylphenyl]-4-phenyl-2-pyridinyl]phenol

2,4-ditert-butyl-6-[6-[3-(N-[4-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]anilino)-5-phenylphenyl]-4-phenyl-2-pyridinyl]phenol (PubChem CID 164742671) has the molecular formula C57H54FN3O and a molecular weight of 816.08 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[6-[3-(N-[4-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]anilino)-5-phenylphenyl]-4-phenyl-2-pyridinyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[6-[3-(N-[4-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]anilino)-5-phenylphenyl]-4-phenyl-2-pyridinyl]phenol
PubChem CID164742671
Molecular FormulaC57H54FN3O
Molecular Weight816.08 g/mol
Exact Mass815.43
IUPAC Name2,4-ditert-butyl-6-[6-[3-(N-[4-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]anilino)-5-phenylphenyl]-4-phenyl-2-pyridinyl]phenol
SMILESCC(C)(C)c1cc(-c2cc(-c3ccccc3)cc(-c3cc(-c4ccccc4)cc(N(c4ccccc4)c4cc(C(C)(C)c5ccc(F)cc5)ccn4)c3)n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C57H54FN3O/c1-55(2,3)45-35-49(54(62)50(36-45)56(4,5)6)52-34-41(39-20-14-10-15-21-39)33-51(60-52)42-30-40(38-18-12-9-13-19-38)31-48(32-42)61(47-22-16-11-17-23-47)53-37-44(28-29-59-53)57(7,8)43-24-26-46(58)27-25-43/h9-37,62H,1-8H3
InChIKeyQWLWHKSDUJPCII-UHFFFAOYSA-N
XLogP15.38
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.08
LogP ≤ 515.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,4-ditert-butyl-6-[6-[3-(N-[4-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]anilino)-5-phenylphenyl]-4-phenyl-2-pyridinyl]phenol with MolForge

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Related Compounds

4-[4-Phenyl-6-(propyl-pyridin-2-ylmethyl-amino)-pyridin-2-yl]-phenol
CID 135529495
2,6-Difluoro-4-[6-(4-methylanilino)-4-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol
CID 122186117
4-[6-(4-Benzylpiperidin-1-yl)-4-phenyl-2-pyridinyl]-2-methylphenol
CID 135515561
4-[6-(Benzyl-phenethyl-amino)-4-phenyl-pyridin-2-yl]-2-methyl-phenol
CID 135987665
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
4-[6-Amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-2,6-dimethylphenol
CID 44525554
2-Methyl-4-{6-[methyl-(2-pyridin-2-yl-ethyl)-amino]-4-phenyl-pyridin-2-yl}-phenol
CID 135529496
4-[6-Amino-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]-2,6-dimethylphenol
CID 44525556
3-Methyl-4-[4-phenyl-6-[propyl(pyridin-2-ylmethyl)amino]-2-pyridinyl]phenol
CID 135542916
4-[6-Amino-5-(4-pyridyl)-3-pyridyl]-2,6-dimethyl-phenol
CID 126673067
4-[6-Amino-5-[3-(dimethylamino) phenyl]-3-pyridyl]-2,6-dimethyl-phenol
CID 135316292

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[6-[3-(N-[4-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]anilino)-5-phenylphenyl]-4-phenyl-2-pyridinyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[6-[3-(N-[4-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]anilino)-5-phenylphenyl]-4-phenyl-2-pyridinyl]phenol (CID 164742671) is 2,4-ditert-butyl-6-[6-[3-(N-[4-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]anilino)-5-phenylphenyl]-4-phenyl-2-pyridinyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[6-[3-(N-[4-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]anilino)-5-phenylphenyl]-4-phenyl-2-pyridinyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[6-[3-(N-[4-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]anilino)-5-phenylphenyl]-4-phenyl-2-pyridinyl]phenol is CC(C)(C)c1cc(-c2cc(-c3ccccc3)cc(-c3cc(-c4ccccc4)cc(N(c4ccccc4)c4cc(C(C)(C)c5ccc(F)cc5)ccn4)c3)n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[6-[3-(N-[4-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]anilino)-5-phenylphenyl]-4-phenyl-2-pyridinyl]phenol?
The InChIKey is QWLWHKSDUJPCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H54FN3O/c1-55(2,3)45-35-49(54(62)50(36-45)56(4,5)6)52-34-41(39-20-14-10-15-21-39)33-51(60-52)42-30-40(38-18-12-9-13-19-38)31-48(32-42)61(47-22-16-11-17-23-47)53-37-44(28-29-59-53)57(7,8)43-24-26-46(58)27-25-43/h9-37,62H,1-8H3.
What are the key properties of 2,4-ditert-butyl-6-[6-[3-(N-[4-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]anilino)-5-phenylphenyl]-4-phenyl-2-pyridinyl]phenol?
2,4-ditert-butyl-6-[6-[3-(N-[4-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]anilino)-5-phenylphenyl]-4-phenyl-2-pyridinyl]phenol has a molecular weight of 816.08 g/mol, XLogP of 15.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[6-[3-(N-[4-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]anilino)-5-phenylphenyl]-4-phenyl-2-pyridinyl]phenol is sourced from PubChem (CID 164742671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).