2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-[4-(dimethylamino)-2-pyridinyl]anilino)phenyl]-2-pyridinyl]phenol

C44H46N4O — CID 136600908

IUPAC2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-[4-(dimethylamino)-2-pyridinyl]anilino)phenyl]-2-pyridinyl]phenol
SMILESCN(C)c1ccnc(N(c2ccccc2)c2cccc(-c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(-c4ccccc4O)n3)c2)c1
InChIInChI=1S/C44H46N4O/c1-43(2,3)33-23-31(24-34(28-33)44(4,5)6)32-26-39(46-40(27-32)38-19-12-13-20-41(38)49)30-15-14-18-37(25-30)48(35-16-10-9-11-17-35)42-29-36(47(7)8)21-22-45-42/h9-29,49H,1-8H3
InChIKeyWWCAEROTNNESQJ-UHFFFAOYSA-N
MW646.88 g/mol
LogP11.31
Rot. Bonds7

About 2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-[4-(dimethylamino)-2-pyridinyl]anilino)phenyl]-2-pyridinyl]phenol

2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-[4-(dimethylamino)-2-pyridinyl]anilino)phenyl]-2-pyridinyl]phenol (PubChem CID 136600908) has the molecular formula C44H46N4O and a molecular weight of 646.88 g/mol. Its IUPAC name is 2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-[4-(dimethylamino)-2-pyridinyl]anilino)phenyl]-2-pyridinyl]phenol.

Molecular Properties

Compound Name2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-[4-(dimethylamino)-2-pyridinyl]anilino)phenyl]-2-pyridinyl]phenol
PubChem CID136600908
Molecular FormulaC44H46N4O
Molecular Weight646.88 g/mol
Exact Mass646.37
IUPAC Name2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-[4-(dimethylamino)-2-pyridinyl]anilino)phenyl]-2-pyridinyl]phenol
SMILESCN(C)c1ccnc(N(c2ccccc2)c2cccc(-c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(-c4ccccc4O)n3)c2)c1
InChIInChI=1S/C44H46N4O/c1-43(2,3)33-23-31(24-34(28-33)44(4,5)6)32-26-39(46-40(27-32)38-19-12-13-20-41(38)49)30-15-14-18-37(25-30)48(35-16-10-9-11-17-35)42-29-36(47(7)8)21-22-45-42/h9-29,49H,1-8H3
InChIKeyWWCAEROTNNESQJ-UHFFFAOYSA-N
XLogP11.31
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.88
LogP ≤ 511.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-[4-(dimethylamino)-2-pyridinyl]anilino)phenyl]-2-pyridinyl]phenol with MolForge

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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-[anthracen-9-yl(pyridin-2-yl)amino]phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol
CID 136600920
2-[4-(3,5-ditert-butylphenyl)-6-[3-(4-methyl-2-pyridinyl)phenyl]-2-pyridinyl]phenol
CID 167332357
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-tert-butyl-5-(N-[4-[4-(1-phenylethyl)phenyl]-2-pyridinyl]anilino)phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenol
CID 164742034
2-[4-(N-phenylanilino)-6-[3-(3-phenyl-N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol
CID 155627571
2-[6-[3-(2,6-dimethyl-N-pyridin-2-ylanilino)phenyl]-4-phenyl-2-pyridinyl]phenol
CID 153304154
2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(2-ethynylphenyl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol
CID 165162060
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-tert-butyl-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4-(2-phenylpropan-2-yl)phenol
CID 164742517
2-[2-[3-(N-(4-tert-butyl-2-pyridinyl)anilino)phenyl]pyrido[2,3-b]indol-9-yl]phenol
CID 154589840
2-[4-(3,5-ditert-butylphenyl)-6-[3-(2-phenyl-N-pyridin-2-ylanilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum
CID 159267999

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-[4-(dimethylamino)-2-pyridinyl]anilino)phenyl]-2-pyridinyl]phenol?
The IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-[4-(dimethylamino)-2-pyridinyl]anilino)phenyl]-2-pyridinyl]phenol (CID 136600908) is 2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-[4-(dimethylamino)-2-pyridinyl]anilino)phenyl]-2-pyridinyl]phenol.
What is the SMILES notation for 2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-[4-(dimethylamino)-2-pyridinyl]anilino)phenyl]-2-pyridinyl]phenol?
The canonical SMILES for 2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-[4-(dimethylamino)-2-pyridinyl]anilino)phenyl]-2-pyridinyl]phenol is CN(C)c1ccnc(N(c2ccccc2)c2cccc(-c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(-c4ccccc4O)n3)c2)c1.
What is the InChIKey of 2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-[4-(dimethylamino)-2-pyridinyl]anilino)phenyl]-2-pyridinyl]phenol?
The InChIKey is WWCAEROTNNESQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N4O/c1-43(2,3)33-23-31(24-34(28-33)44(4,5)6)32-26-39(46-40(27-32)38-19-12-13-20-41(38)49)30-15-14-18-37(25-30)48(35-16-10-9-11-17-35)42-29-36(47(7)8)21-22-45-42/h9-29,49H,1-8H3.
What are the key properties of 2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-[4-(dimethylamino)-2-pyridinyl]anilino)phenyl]-2-pyridinyl]phenol?
2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-[4-(dimethylamino)-2-pyridinyl]anilino)phenyl]-2-pyridinyl]phenol has a molecular weight of 646.88 g/mol, XLogP of 11.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-[4-(dimethylamino)-2-pyridinyl]anilino)phenyl]-2-pyridinyl]phenol is sourced from PubChem (CID 136600908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).