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

C46H48FN3O — CID 136600921

IUPAC2-[6-[3-tert-butyl-5-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol
SMILESCC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3ccccc3O)n2)cc(N(c2ccccc2)c2cc(F)ccn2)c1
InChIInChI=1S/C46H48FN3O/c1-44(2,3)33-21-30(22-34(27-33)45(4,5)6)31-25-40(49-41(26-31)39-17-13-14-18-42(39)51)32-23-35(46(7,8)9)28-38(24-32)50(37-15-11-10-12-16-37)43-29-36(47)19-20-48-43/h10-29,51H,1-9H3
InChIKeyYFHCWSSROTWNCI-UHFFFAOYSA-N
MW677.91 g/mol
LogP12.68
Rot. Bonds6

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

2-[6-[3-tert-butyl-5-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol (PubChem CID 136600921) has the molecular formula C46H48FN3O and a molecular weight of 677.91 g/mol. Its IUPAC name is 2-[6-[3-tert-butyl-5-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol.

Molecular Properties

Compound Name2-[6-[3-tert-butyl-5-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol
PubChem CID136600921
Molecular FormulaC46H48FN3O
Molecular Weight677.91 g/mol
Exact Mass677.38
IUPAC Name2-[6-[3-tert-butyl-5-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol
SMILESCC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3ccccc3O)n2)cc(N(c2ccccc2)c2cc(F)ccn2)c1
InChIInChI=1S/C46H48FN3O/c1-44(2,3)33-21-30(22-34(27-33)45(4,5)6)31-25-40(49-41(26-31)39-17-13-14-18-42(39)51)32-23-35(46(7,8)9)28-38(24-32)50(37-15-11-10-12-16-37)43-29-36(47)19-20-48-43/h10-29,51H,1-9H3
InChIKeyYFHCWSSROTWNCI-UHFFFAOYSA-N
XLogP12.68
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.91
LogP ≤ 512.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-tert-butyl-5-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol?
The IUPAC name of 2-[6-[3-tert-butyl-5-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol (CID 136600921) is 2-[6-[3-tert-butyl-5-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol.
What is the SMILES notation for 2-[6-[3-tert-butyl-5-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol?
The canonical SMILES for 2-[6-[3-tert-butyl-5-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol is CC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3ccccc3O)n2)cc(N(c2ccccc2)c2cc(F)ccn2)c1.
What is the InChIKey of 2-[6-[3-tert-butyl-5-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol?
The InChIKey is YFHCWSSROTWNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48FN3O/c1-44(2,3)33-21-30(22-34(27-33)45(4,5)6)31-25-40(49-41(26-31)39-17-13-14-18-42(39)51)32-23-35(46(7,8)9)28-38(24-32)50(37-15-11-10-12-16-37)43-29-36(47)19-20-48-43/h10-29,51H,1-9H3.
What are the key properties of 2-[6-[3-tert-butyl-5-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol?
2-[6-[3-tert-butyl-5-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol has a molecular weight of 677.91 g/mol, XLogP of 12.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-tert-butyl-5-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol is sourced from PubChem (CID 136600921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).