2-[4-(3,5-ditert-butylphenyl)-6-(4-fluoro-3-isoquinolin-3-ylphenyl)-2-pyridinyl]phenol

C40H37FN2O — CID 136635372

IUPAC2-[4-(3,5-ditert-butylphenyl)-6-(4-fluoro-3-isoquinolin-3-ylphenyl)-2-pyridinyl]phenol
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(F)c(-c4cc5ccccc5cn4)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C40H37FN2O/c1-39(2,3)30-17-28(18-31(23-30)40(4,5)6)29-21-35(43-37(22-29)32-13-9-10-14-38(32)44)26-15-16-34(41)33(19-26)36-20-25-11-7-8-12-27(25)24-42-36/h7-24,44H,1-6H3
InChIKeyXIAGGOPDAALJKZ-UHFFFAOYSA-N
MW580.75 g/mol
LogP10.74
Rot. Bonds4

About 2-[4-(3,5-ditert-butylphenyl)-6-(4-fluoro-3-isoquinolin-3-ylphenyl)-2-pyridinyl]phenol

2-[4-(3,5-ditert-butylphenyl)-6-(4-fluoro-3-isoquinolin-3-ylphenyl)-2-pyridinyl]phenol (PubChem CID 136635372) has the molecular formula C40H37FN2O and a molecular weight of 580.75 g/mol. Its IUPAC name is 2-[4-(3,5-ditert-butylphenyl)-6-(4-fluoro-3-isoquinolin-3-ylphenyl)-2-pyridinyl]phenol.

Molecular Properties

Compound Name2-[4-(3,5-ditert-butylphenyl)-6-(4-fluoro-3-isoquinolin-3-ylphenyl)-2-pyridinyl]phenol
PubChem CID136635372
Molecular FormulaC40H37FN2O
Molecular Weight580.75 g/mol
Exact Mass580.29
IUPAC Name2-[4-(3,5-ditert-butylphenyl)-6-(4-fluoro-3-isoquinolin-3-ylphenyl)-2-pyridinyl]phenol
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(F)c(-c4cc5ccccc5cn4)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C40H37FN2O/c1-39(2,3)30-17-28(18-31(23-30)40(4,5)6)29-21-35(43-37(22-29)32-13-9-10-14-38(32)44)26-15-16-34(41)33(19-26)36-20-25-11-7-8-12-27(25)24-42-36/h7-24,44H,1-6H3
InChIKeyXIAGGOPDAALJKZ-UHFFFAOYSA-N
XLogP10.74
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.75
LogP ≤ 510.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-(4-fluoro-3-isoquinolin-3-ylphenyl)-2-pyridinyl]phenol?
The IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-(4-fluoro-3-isoquinolin-3-ylphenyl)-2-pyridinyl]phenol (CID 136635372) is 2-[4-(3,5-ditert-butylphenyl)-6-(4-fluoro-3-isoquinolin-3-ylphenyl)-2-pyridinyl]phenol.
What is the SMILES notation for 2-[4-(3,5-ditert-butylphenyl)-6-(4-fluoro-3-isoquinolin-3-ylphenyl)-2-pyridinyl]phenol?
The canonical SMILES for 2-[4-(3,5-ditert-butylphenyl)-6-(4-fluoro-3-isoquinolin-3-ylphenyl)-2-pyridinyl]phenol is CC(C)(C)c1cc(-c2cc(-c3ccc(F)c(-c4cc5ccccc5cn4)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[4-(3,5-ditert-butylphenyl)-6-(4-fluoro-3-isoquinolin-3-ylphenyl)-2-pyridinyl]phenol?
The InChIKey is XIAGGOPDAALJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37FN2O/c1-39(2,3)30-17-28(18-31(23-30)40(4,5)6)29-21-35(43-37(22-29)32-13-9-10-14-38(32)44)26-15-16-34(41)33(19-26)36-20-25-11-7-8-12-27(25)24-42-36/h7-24,44H,1-6H3.
What are the key properties of 2-[4-(3,5-ditert-butylphenyl)-6-(4-fluoro-3-isoquinolin-3-ylphenyl)-2-pyridinyl]phenol?
2-[4-(3,5-ditert-butylphenyl)-6-(4-fluoro-3-isoquinolin-3-ylphenyl)-2-pyridinyl]phenol has a molecular weight of 580.75 g/mol, XLogP of 10.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-ditert-butylphenyl)-6-(4-fluoro-3-isoquinolin-3-ylphenyl)-2-pyridinyl]phenol is sourced from PubChem (CID 136635372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).