3-[4-(3,5-ditert-butylphenyl)-6-(2-fluoro-4-methoxyphenyl)-2-pyridinyl]isoquinoline

C35H35FN2O — CID 59615533

IUPAC3-[4-(3,5-ditert-butylphenyl)-6-(2-fluoro-4-methoxyphenyl)-2-pyridinyl]isoquinoline
SMILESCOc1ccc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3cc4ccccc4cn3)n2)c(F)c1
InChIInChI=1S/C35H35FN2O/c1-34(2,3)26-14-24(15-27(19-26)35(4,5)6)25-17-31(29-13-12-28(39-7)20-30(29)36)38-33(18-25)32-16-22-10-8-9-11-23(22)21-37-32/h8-21H,1-7H3
InChIKeyADTBYXWWFFFAEJ-UHFFFAOYSA-N
MW518.68 g/mol
LogP9.37
Rot. Bonds4

About 3-[4-(3,5-ditert-butylphenyl)-6-(2-fluoro-4-methoxyphenyl)-2-pyridinyl]isoquinoline

3-[4-(3,5-ditert-butylphenyl)-6-(2-fluoro-4-methoxyphenyl)-2-pyridinyl]isoquinoline (PubChem CID 59615533) has the molecular formula C35H35FN2O and a molecular weight of 518.68 g/mol. Its IUPAC name is 3-[4-(3,5-ditert-butylphenyl)-6-(2-fluoro-4-methoxyphenyl)-2-pyridinyl]isoquinoline.

Molecular Properties

Compound Name3-[4-(3,5-ditert-butylphenyl)-6-(2-fluoro-4-methoxyphenyl)-2-pyridinyl]isoquinoline
PubChem CID59615533
Molecular FormulaC35H35FN2O
Molecular Weight518.68 g/mol
Exact Mass518.27
IUPAC Name3-[4-(3,5-ditert-butylphenyl)-6-(2-fluoro-4-methoxyphenyl)-2-pyridinyl]isoquinoline
SMILESCOc1ccc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3cc4ccccc4cn3)n2)c(F)c1
InChIInChI=1S/C35H35FN2O/c1-34(2,3)26-14-24(15-27(19-26)35(4,5)6)25-17-31(29-13-12-28(39-7)20-30(29)36)38-33(18-25)32-16-22-10-8-9-11-23(22)21-37-32/h8-21H,1-7H3
InChIKeyADTBYXWWFFFAEJ-UHFFFAOYSA-N
XLogP9.37
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-ditert-butylphenyl)-6-(2-fluoro-4-methoxyphenyl)-2-pyridinyl]isoquinoline?
The IUPAC name of 3-[4-(3,5-ditert-butylphenyl)-6-(2-fluoro-4-methoxyphenyl)-2-pyridinyl]isoquinoline (CID 59615533) is 3-[4-(3,5-ditert-butylphenyl)-6-(2-fluoro-4-methoxyphenyl)-2-pyridinyl]isoquinoline.
What is the SMILES notation for 3-[4-(3,5-ditert-butylphenyl)-6-(2-fluoro-4-methoxyphenyl)-2-pyridinyl]isoquinoline?
The canonical SMILES for 3-[4-(3,5-ditert-butylphenyl)-6-(2-fluoro-4-methoxyphenyl)-2-pyridinyl]isoquinoline is COc1ccc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3cc4ccccc4cn3)n2)c(F)c1.
What is the InChIKey of 3-[4-(3,5-ditert-butylphenyl)-6-(2-fluoro-4-methoxyphenyl)-2-pyridinyl]isoquinoline?
The InChIKey is ADTBYXWWFFFAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN2O/c1-34(2,3)26-14-24(15-27(19-26)35(4,5)6)25-17-31(29-13-12-28(39-7)20-30(29)36)38-33(18-25)32-16-22-10-8-9-11-23(22)21-37-32/h8-21H,1-7H3.
What are the key properties of 3-[4-(3,5-ditert-butylphenyl)-6-(2-fluoro-4-methoxyphenyl)-2-pyridinyl]isoquinoline?
3-[4-(3,5-ditert-butylphenyl)-6-(2-fluoro-4-methoxyphenyl)-2-pyridinyl]isoquinoline has a molecular weight of 518.68 g/mol, XLogP of 9.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-ditert-butylphenyl)-6-(2-fluoro-4-methoxyphenyl)-2-pyridinyl]isoquinoline is sourced from PubChem (CID 59615533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).