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

C33H20FN3S — CID 130263545

IUPAC4-dibenzothiophen-2-yl-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
SMILESFc1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)nc(-c3ccc(-c4cccnc4)cc3)n2)cc1
InChIInChI=1S/C33H20FN3S/c34-26-14-11-22(12-15-26)29-19-30(24-13-16-32-28(18-24)27-5-1-2-6-31(27)38-32)37-33(36-29)23-9-7-21(8-10-23)25-4-3-17-35-20-25/h1-20H
InChIKeySEAXREVKLKEMRY-UHFFFAOYSA-N
MW509.61 g/mol
LogP9.05
Rot. Bonds4

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

4-dibenzothiophen-2-yl-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130263545) has the molecular formula C33H20FN3S and a molecular weight of 509.61 g/mol. Its IUPAC name is 4-dibenzothiophen-2-yl-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-2-yl-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
PubChem CID130263545
Molecular FormulaC33H20FN3S
Molecular Weight509.61 g/mol
Exact Mass509.14
IUPAC Name4-dibenzothiophen-2-yl-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
SMILESFc1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)nc(-c3ccc(-c4cccnc4)cc3)n2)cc1
InChIInChI=1S/C33H20FN3S/c34-26-14-11-22(12-15-26)29-19-30(24-13-16-32-28(18-24)27-5-1-2-6-31(27)38-32)37-33(36-29)23-9-7-21(8-10-23)25-4-3-17-35-20-25/h1-20H
InChIKeySEAXREVKLKEMRY-UHFFFAOYSA-N
XLogP9.05
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-2-yl-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-dibenzothiophen-2-yl-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine (CID 130263545) is 4-dibenzothiophen-2-yl-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-dibenzothiophen-2-yl-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-dibenzothiophen-2-yl-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine is Fc1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)nc(-c3ccc(-c4cccnc4)cc3)n2)cc1.
What is the InChIKey of 4-dibenzothiophen-2-yl-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is SEAXREVKLKEMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20FN3S/c34-26-14-11-22(12-15-26)29-19-30(24-13-16-32-28(18-24)27-5-1-2-6-31(27)38-32)37-33(36-29)23-9-7-21(8-10-23)25-4-3-17-35-20-25/h1-20H.
What are the key properties of 4-dibenzothiophen-2-yl-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine?
4-dibenzothiophen-2-yl-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 509.61 g/mol, XLogP of 9.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-2-yl-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130263545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).