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

C44H53N3O — CID 164731369

IUPAC4-tert-butyl-2-[3-(3,5-ditert-butyl-N-[6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]anilino)phenyl]phenol
SMILESCC(C)(C)c1cc(N(c2cccc(-c3cc(C(C)(C)C)ccc3O)c2)c2cccc(-c3cc(C(C)(C)C)ccn3)n2)cc(C(C)(C)C)c1
InChIInChI=1S/C44H53N3O/c1-41(2,3)30-19-20-39(48)36(27-30)29-15-13-16-34(23-29)47(35-25-32(43(7,8)9)24-33(26-35)44(10,11)12)40-18-14-17-37(46-40)38-28-31(21-22-45-38)42(4,5)6/h13-28,48H,1-12H3
InChIKeyRZHNCQJKPQUNDE-UHFFFAOYSA-N
MW639.93 g/mol
LogP12.18
Rot. Bonds5

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

4-tert-butyl-2-[3-(3,5-ditert-butyl-N-[6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]anilino)phenyl]phenol (PubChem CID 164731369) has the molecular formula C44H53N3O and a molecular weight of 639.93 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-(3,5-ditert-butyl-N-[6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]anilino)phenyl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[3-(3,5-ditert-butyl-N-[6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]anilino)phenyl]phenol
PubChem CID164731369
Molecular FormulaC44H53N3O
Molecular Weight639.93 g/mol
Exact Mass639.42
IUPAC Name4-tert-butyl-2-[3-(3,5-ditert-butyl-N-[6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]anilino)phenyl]phenol
SMILESCC(C)(C)c1cc(N(c2cccc(-c3cc(C(C)(C)C)ccc3O)c2)c2cccc(-c3cc(C(C)(C)C)ccn3)n2)cc(C(C)(C)C)c1
InChIInChI=1S/C44H53N3O/c1-41(2,3)30-19-20-39(48)36(27-30)29-15-13-16-34(23-29)47(35-25-32(43(7,8)9)24-33(26-35)44(10,11)12)40-18-14-17-37(46-40)38-28-31(21-22-45-38)42(4,5)6/h13-28,48H,1-12H3
InChIKeyRZHNCQJKPQUNDE-UHFFFAOYSA-N
XLogP12.18
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.93
LogP ≤ 512.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,7-ditert-butyl-2'-(N-(3,5-ditert-butylphenyl)-3-pyridin-2-ylanilino)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]-9'-ol
CID 166569530
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-[3-(3,5-ditert-butyl-N-[6-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-pyridinyl]anilino)benzene-2-id-1-yl]phenol;platinum
CID 164731372
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-(3,5-ditert-butylphenyl)-6-[3-(N-[4-(dimethylamino)-2-pyridinyl]anilino)phenyl]-2-pyridinyl]phenol
CID 136600908
2'-[4-(4-tert-butyl-2,6-dimethylphenyl)-N-(3-pyridin-2-ylphenyl)anilino]spiro[fluorene-9,5'-indeno[1,2-b]pyridine]-9'-ol
CID 166569488
2-(4-tert-butyl-2-pyridinyl)-6-(6-pyridin-2-yl-2-pyridinyl)pyridine
CID 15827510
2,4-ditert-butyl-6-[5-phenyl-6-[3-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol
CID 153304170
2-[6-[3-[anthracen-9-yl(pyridin-2-yl)amino]phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol
CID 136600920
2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine
CID 156780767
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-[4-(2-phenylpropan-2-yl)-6-[3-phenyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol
CID 164742018

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[3-(3,5-ditert-butyl-N-[6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]anilino)phenyl]phenol?
The IUPAC name of 4-tert-butyl-2-[3-(3,5-ditert-butyl-N-[6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]anilino)phenyl]phenol (CID 164731369) is 4-tert-butyl-2-[3-(3,5-ditert-butyl-N-[6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]anilino)phenyl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[3-(3,5-ditert-butyl-N-[6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]anilino)phenyl]phenol?
The canonical SMILES for 4-tert-butyl-2-[3-(3,5-ditert-butyl-N-[6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]anilino)phenyl]phenol is CC(C)(C)c1cc(N(c2cccc(-c3cc(C(C)(C)C)ccc3O)c2)c2cccc(-c3cc(C(C)(C)C)ccn3)n2)cc(C(C)(C)C)c1.
What is the InChIKey of 4-tert-butyl-2-[3-(3,5-ditert-butyl-N-[6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]anilino)phenyl]phenol?
The InChIKey is RZHNCQJKPQUNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N3O/c1-41(2,3)30-19-20-39(48)36(27-30)29-15-13-16-34(23-29)47(35-25-32(43(7,8)9)24-33(26-35)44(10,11)12)40-18-14-17-37(46-40)38-28-31(21-22-45-38)42(4,5)6/h13-28,48H,1-12H3.
What are the key properties of 4-tert-butyl-2-[3-(3,5-ditert-butyl-N-[6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]anilino)phenyl]phenol?
4-tert-butyl-2-[3-(3,5-ditert-butyl-N-[6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]anilino)phenyl]phenol has a molecular weight of 639.93 g/mol, XLogP of 12.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[3-(3,5-ditert-butyl-N-[6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]anilino)phenyl]phenol is sourced from PubChem (CID 164731369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).