4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine

C39H24FN3S — CID 130262880

IUPAC4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
SMILESFc1ccc(-c2cc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)nc(-c3cccc(-c4cccnc4)c3)n2)cc1
InChIInChI=1S/C39H24FN3S/c40-32-17-14-27(15-18-32)36-23-35(42-39(43-36)30-6-3-5-28(21-30)31-7-4-20-41-24-31)26-12-10-25(11-13-26)29-16-19-38-34(22-29)33-8-1-2-9-37(33)44-38/h1-24H
InChIKeyXHDOVNOWYGJNDJ-UHFFFAOYSA-N
MW585.71 g/mol
LogP10.71
Rot. Bonds5

About 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine

4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130262880) has the molecular formula C39H24FN3S and a molecular weight of 585.71 g/mol. Its IUPAC name is 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
PubChem CID130262880
Molecular FormulaC39H24FN3S
Molecular Weight585.71 g/mol
Exact Mass585.17
IUPAC Name4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
SMILESFc1ccc(-c2cc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)nc(-c3cccc(-c4cccnc4)c3)n2)cc1
InChIInChI=1S/C39H24FN3S/c40-32-17-14-27(15-18-32)36-23-35(42-39(43-36)30-6-3-5-28(21-30)31-7-4-20-41-24-31)26-12-10-25(11-13-26)29-16-19-38-34(22-29)33-8-1-2-9-37(33)44-38/h1-24H
InChIKeyXHDOVNOWYGJNDJ-UHFFFAOYSA-N
XLogP10.71
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine (CID 130262880) is 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine is Fc1ccc(-c2cc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)nc(-c3cccc(-c4cccnc4)c3)n2)cc1.
What is the InChIKey of 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is XHDOVNOWYGJNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24FN3S/c40-32-17-14-27(15-18-32)36-23-35(42-39(43-36)30-6-3-5-28(21-30)31-7-4-20-41-24-31)26-12-10-25(11-13-26)29-16-19-38-34(22-29)33-8-1-2-9-37(33)44-38/h1-24H.
What are the key properties of 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine?
4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 585.71 g/mol, XLogP of 10.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130262880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).