2-[4-(4-benzylphenyl)-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol

C53H55N3O — CID 164742330

IUPAC2-[4-(4-benzylphenyl)-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(Cc4ccccc4)cc3)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n2)cc(N(c2ccccc2)c2ccccn2)c1
InChIInChI=1S/C53H55N3O/c1-51(2,3)41-29-40(30-44(33-41)56(43-20-14-11-15-21-43)49-22-16-17-27-54-49)47-31-39(38-25-23-37(24-26-38)28-36-18-12-10-13-19-36)32-48(55-47)45-34-42(52(4,5)6)35-46(50(45)57)53(7,8)9/h10-27,29-35,57H,28H2,1-9H3
InChIKeyOPHPYHODYKLKEG-UHFFFAOYSA-N
MW750.04 g/mol
LogP14.14
Rot. Bonds8

About 2-[4-(4-benzylphenyl)-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol

2-[4-(4-benzylphenyl)-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol (PubChem CID 164742330) has the molecular formula C53H55N3O and a molecular weight of 750.04 g/mol. Its IUPAC name is 2-[4-(4-benzylphenyl)-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-[4-(4-benzylphenyl)-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol
PubChem CID164742330
Molecular FormulaC53H55N3O
Molecular Weight750.04 g/mol
Exact Mass749.43
IUPAC Name2-[4-(4-benzylphenyl)-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(Cc4ccccc4)cc3)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n2)cc(N(c2ccccc2)c2ccccn2)c1
InChIInChI=1S/C53H55N3O/c1-51(2,3)41-29-40(30-44(33-41)56(43-20-14-11-15-21-43)49-22-16-17-27-54-49)47-31-39(38-25-23-37(24-26-38)28-36-18-12-10-13-19-36)32-48(55-47)45-34-42(52(4,5)6)35-46(50(45)57)53(7,8)9/h10-27,29-35,57H,28H2,1-9H3
InChIKeyOPHPYHODYKLKEG-UHFFFAOYSA-N
XLogP14.14
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.04
LogP ≤ 514.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-ditert-butyl-6-[4-(2-phenylpropan-2-yl)-6-[3-phenyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol
CID 164742018
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-ditert-butyl-6-[5-phenyl-6-[3-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol
CID 153304170
2-[6-[3-[4-(4-benzylphenyl)-2-pyridinyl]-5-phenylphenyl]-4-(2,2-dimethylpropyl)-2-pyridinyl]-4,6-ditert-butylphenol
CID 164743090
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-ditert-butyl-6-[2-[3-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenol
CID 153280498
2-[6-[3-tert-butyl-5-(N-[4-(2-phenylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-(4-phenylphenyl)-2-pyridinyl]phenol
CID 164742880
N-[3-[4-(3,5-ditert-butylphenyl)-6-(3-phenyl-1H-indazol-7-yl)-2-pyridinyl]phenyl]-N-phenylpyridin-2-amine
CID 140854118
2-[4-(3-benzylphenyl)-6-[3-tert-butyl-5-(3,5-ditert-butyl-N-pyridin-2-ylanilino)benzene-6-id-1-yl]-2-pyridinyl]phenol;platinum
CID 164743211
2,4-ditert-butyl-6-[6-[3-tert-butyl-5-(N-[4-(naphthalen-1-ylmethyl)-2-pyridinyl]anilino)benzene-6-id-1-yl]-4-phenyl-2-pyridinyl]phenol;platinum
CID 164742953
2-[6-[3-tert-butyl-5-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol
CID 164742034
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylphenyl)-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol?
The IUPAC name of 2-[4-(4-benzylphenyl)-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol (CID 164742330) is 2-[4-(4-benzylphenyl)-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol.
What is the SMILES notation for 2-[4-(4-benzylphenyl)-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol?
The canonical SMILES for 2-[4-(4-benzylphenyl)-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol is CC(C)(C)c1cc(-c2cc(-c3ccc(Cc4ccccc4)cc3)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n2)cc(N(c2ccccc2)c2ccccn2)c1.
What is the InChIKey of 2-[4-(4-benzylphenyl)-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol?
The InChIKey is OPHPYHODYKLKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H55N3O/c1-51(2,3)41-29-40(30-44(33-41)56(43-20-14-11-15-21-43)49-22-16-17-27-54-49)47-31-39(38-25-23-37(24-26-38)28-36-18-12-10-13-19-36)32-48(55-47)45-34-42(52(4,5)6)35-46(50(45)57)53(7,8)9/h10-27,29-35,57H,28H2,1-9H3.
What are the key properties of 2-[4-(4-benzylphenyl)-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol?
2-[4-(4-benzylphenyl)-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol has a molecular weight of 750.04 g/mol, XLogP of 14.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylphenyl)-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol is sourced from PubChem (CID 164742330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).