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

C45H47N3O — CID 164742517

IUPAC2-[4-tert-butyl-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4-(2-phenylpropan-2-yl)phenol
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)c4ccccc4)ccc3O)n2)cc(N(c2ccccc2)c2ccccn2)c1
InChIInChI=1S/C45H47N3O/c1-43(2,3)34-25-31(26-37(27-34)48(36-19-13-10-14-20-36)42-21-15-16-24-46-42)39-29-35(44(4,5)6)30-40(47-39)38-28-33(22-23-41(38)49)45(7,8)32-17-11-9-12-18-32/h9-30,49H,1-8H3
InChIKeyJHTYGBAOFKFINV-UHFFFAOYSA-N
MW645.89 g/mol
LogP11.91
Rot. Bonds7

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

2-[4-tert-butyl-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4-(2-phenylpropan-2-yl)phenol (PubChem CID 164742517) has the molecular formula C45H47N3O and a molecular weight of 645.89 g/mol. Its IUPAC name is 2-[4-tert-butyl-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4-(2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Name2-[4-tert-butyl-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4-(2-phenylpropan-2-yl)phenol
PubChem CID164742517
Molecular FormulaC45H47N3O
Molecular Weight645.89 g/mol
Exact Mass645.37
IUPAC Name2-[4-tert-butyl-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4-(2-phenylpropan-2-yl)phenol
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)c4ccccc4)ccc3O)n2)cc(N(c2ccccc2)c2ccccn2)c1
InChIInChI=1S/C45H47N3O/c1-43(2,3)34-25-31(26-37(27-34)48(36-19-13-10-14-20-36)42-21-15-16-24-46-42)39-29-35(44(4,5)6)30-40(47-39)38-28-33(22-23-41(38)49)45(7,8)32-17-11-9-12-18-32/h9-30,49H,1-8H3
InChIKeyJHTYGBAOFKFINV-UHFFFAOYSA-N
XLogP11.91
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.89
LogP ≤ 511.91
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-[6-[3-tert-butyl-5-(N-[4-(2-phenylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-(4-phenylphenyl)-2-pyridinyl]phenol
CID 164742880
2-[4-(4-benzylphenyl)-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol
CID 164742330
2-[4-(N-phenylanilino)-6-[3-(3-phenyl-N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol
CID 155627571
4-tert-butyl-2-[3-(3,5-ditert-butyl-N-[6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]anilino)phenyl]phenol
CID 164731369
4-tert-butyl-2-[6-[3-(N-pyridin-2-ylanilino)benzene-2-id-1-yl]pyrazin-2-yl]phenol;platinum
CID 153280356
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-[6-[3-[anthracen-9-yl(pyridin-2-yl)amino]phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol
CID 136600920
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-(3,5-ditert-butylphenyl)-6-[3-(N-[4-(dimethylamino)-2-pyridinyl]anilino)phenyl]-2-pyridinyl]phenol
CID 136600908
2-[6-[3-(2-phenylpropan-2-yl)-5-(N-pyridin-2-ylanilino)benzene-6-id-1-yl]-2-pyridinyl]phenol;platinum
CID 164742111
2-[6-[3-tert-butyl-5-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol
CID 164742034

Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4-(2-phenylpropan-2-yl)phenol?
The IUPAC name of 2-[4-tert-butyl-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4-(2-phenylpropan-2-yl)phenol (CID 164742517) is 2-[4-tert-butyl-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4-(2-phenylpropan-2-yl)phenol.
What is the SMILES notation for 2-[4-tert-butyl-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4-(2-phenylpropan-2-yl)phenol?
The canonical SMILES for 2-[4-tert-butyl-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4-(2-phenylpropan-2-yl)phenol is CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)c4ccccc4)ccc3O)n2)cc(N(c2ccccc2)c2ccccn2)c1.
What is the InChIKey of 2-[4-tert-butyl-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4-(2-phenylpropan-2-yl)phenol?
The InChIKey is JHTYGBAOFKFINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N3O/c1-43(2,3)34-25-31(26-37(27-34)48(36-19-13-10-14-20-36)42-21-15-16-24-46-42)39-29-35(44(4,5)6)30-40(47-39)38-28-33(22-23-41(38)49)45(7,8)32-17-11-9-12-18-32/h9-30,49H,1-8H3.
What are the key properties of 2-[4-tert-butyl-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4-(2-phenylpropan-2-yl)phenol?
2-[4-tert-butyl-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4-(2-phenylpropan-2-yl)phenol has a molecular weight of 645.89 g/mol, XLogP of 11.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4-(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 164742517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).