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

C40H25FN2S — CID 146557739

IUPAC4-(3-dibenzothiophen-4-ylphenyl)-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine
SMILESFc1ccc(-c2nc(-c3cccc(-c4ccccc4)c3)cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C40H25FN2S/c41-32-21-19-27(20-22-32)40-42-36(30-13-6-11-28(23-30)26-9-2-1-3-10-26)25-37(43-40)31-14-7-12-29(24-31)33-16-8-17-35-34-15-4-5-18-38(34)44-39(33)35/h1-25H
InChIKeyISSPPTHYSOCTDQ-UHFFFAOYSA-N
MW584.72 g/mol
LogP11.32
Rot. Bonds5

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

4-(3-dibenzothiophen-4-ylphenyl)-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine (PubChem CID 146557739) has the molecular formula C40H25FN2S and a molecular weight of 584.72 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-4-ylphenyl)-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-4-ylphenyl)-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine
PubChem CID146557739
Molecular FormulaC40H25FN2S
Molecular Weight584.72 g/mol
Exact Mass584.17
IUPAC Name4-(3-dibenzothiophen-4-ylphenyl)-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine
SMILESFc1ccc(-c2nc(-c3cccc(-c4ccccc4)c3)cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C40H25FN2S/c41-32-21-19-27(20-22-32)40-42-36(30-13-6-11-28(23-30)26-9-2-1-3-10-26)25-37(43-40)31-14-7-12-29(24-31)33-16-8-17-35-34-15-4-5-18-38(34)44-39(33)35/h1-25H
InChIKeyISSPPTHYSOCTDQ-UHFFFAOYSA-N
XLogP11.32
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-4-ylphenyl)-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-4-ylphenyl)-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine (CID 146557739) is 4-(3-dibenzothiophen-4-ylphenyl)-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-4-ylphenyl)-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-4-ylphenyl)-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine is Fc1ccc(-c2nc(-c3cccc(-c4ccccc4)c3)cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)n2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-4-ylphenyl)-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine?
The InChIKey is ISSPPTHYSOCTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25FN2S/c41-32-21-19-27(20-22-32)40-42-36(30-13-6-11-28(23-30)26-9-2-1-3-10-26)25-37(43-40)31-14-7-12-29(24-31)33-16-8-17-35-34-15-4-5-18-38(34)44-39(33)35/h1-25H.
What are the key properties of 4-(3-dibenzothiophen-4-ylphenyl)-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine?
4-(3-dibenzothiophen-4-ylphenyl)-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine has a molecular weight of 584.72 g/mol, XLogP of 11.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-4-ylphenyl)-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine is sourced from PubChem (CID 146557739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).