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

C42H40FN3O — CID 136600927

IUPAC2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-2-pyridinyl]phenol
SMILESCC(C)(C)c1cc(-c2cc(-c3cccc(N(c4ccccc4)c4cc(F)ccn4)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C42H40FN3O/c1-41(2,3)31-21-29(22-32(26-31)42(4,5)6)30-24-37(45-38(25-30)36-17-10-11-18-39(36)47)28-13-12-16-35(23-28)46(34-14-8-7-9-15-34)40-27-33(43)19-20-44-40/h7-27,47H,1-6H3
InChIKeyIHAKXUSIGBNHNJ-UHFFFAOYSA-N
MW621.80 g/mol
LogP11.39
Rot. Bonds6

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

2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-2-pyridinyl]phenol (PubChem CID 136600927) has the molecular formula C42H40FN3O and a molecular weight of 621.80 g/mol. Its IUPAC name is 2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-2-pyridinyl]phenol.

Molecular Properties

Compound Name2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-2-pyridinyl]phenol
PubChem CID136600927
Molecular FormulaC42H40FN3O
Molecular Weight621.80 g/mol
Exact Mass621.32
IUPAC Name2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-2-pyridinyl]phenol
SMILESCC(C)(C)c1cc(-c2cc(-c3cccc(N(c4ccccc4)c4cc(F)ccn4)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C42H40FN3O/c1-41(2,3)31-21-29(22-32(26-31)42(4,5)6)30-24-37(45-38(25-30)36-17-10-11-18-39(36)47)28-13-12-16-35(23-28)46(34-14-8-7-9-15-34)40-27-33(43)19-20-44-40/h7-27,47H,1-6H3
InChIKeyIHAKXUSIGBNHNJ-UHFFFAOYSA-N
XLogP11.39
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.80
LogP ≤ 511.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-2-pyridinyl]phenol?
The IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-2-pyridinyl]phenol (CID 136600927) is 2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-2-pyridinyl]phenol.
What is the SMILES notation for 2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-2-pyridinyl]phenol?
The canonical SMILES for 2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-2-pyridinyl]phenol is CC(C)(C)c1cc(-c2cc(-c3cccc(N(c4ccccc4)c4cc(F)ccn4)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-2-pyridinyl]phenol?
The InChIKey is IHAKXUSIGBNHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40FN3O/c1-41(2,3)31-21-29(22-32(26-31)42(4,5)6)30-24-37(45-38(25-30)36-17-10-11-18-39(36)47)28-13-12-16-35(23-28)46(34-14-8-7-9-15-34)40-27-33(43)19-20-44-40/h7-27,47H,1-6H3.
What are the key properties of 2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-2-pyridinyl]phenol?
2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-2-pyridinyl]phenol has a molecular weight of 621.80 g/mol, XLogP of 11.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-(4-fluoro-2-pyridinyl)anilino)phenyl]-2-pyridinyl]phenol is sourced from PubChem (CID 136600927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).