4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine

C52H31FN2S2 — CID 146558198

IUPAC4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine
SMILESFc1ccc(-c2nc(-c3cccc(-c4ccccc4)c3)cc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C52H31FN2S2/c53-39-25-23-33(24-26-39)52-54-46(35-14-8-13-34(27-35)32-11-2-1-3-12-32)31-47(55-52)38-29-36(40-17-9-19-44-42-15-4-6-21-48(42)56-50(40)44)28-37(30-38)41-18-10-20-45-43-16-5-7-22-49(43)57-51(41)45/h1-31H
InChIKeyPRHSMKSTRORHDQ-UHFFFAOYSA-N
MW766.97 g/mol
LogP15.35
Rot. Bonds6

About 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine

4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine (PubChem CID 146558198) has the molecular formula C52H31FN2S2 and a molecular weight of 766.97 g/mol. Its IUPAC name is 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine
PubChem CID146558198
Molecular FormulaC52H31FN2S2
Molecular Weight766.97 g/mol
Exact Mass766.19
IUPAC Name4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine
SMILESFc1ccc(-c2nc(-c3cccc(-c4ccccc4)c3)cc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C52H31FN2S2/c53-39-25-23-33(24-26-39)52-54-46(35-14-8-13-34(27-35)32-11-2-1-3-12-32)31-47(55-52)38-29-36(40-17-9-19-44-42-15-4-6-21-48(42)56-50(40)44)28-37(30-38)41-18-10-20-45-43-16-5-7-22-49(43)57-51(41)45/h1-31H
InChIKeyPRHSMKSTRORHDQ-UHFFFAOYSA-N
XLogP15.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.97
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine?
The IUPAC name of 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine (CID 146558198) is 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine is Fc1ccc(-c2nc(-c3cccc(-c4ccccc4)c3)cc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1.
What is the InChIKey of 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine?
The InChIKey is PRHSMKSTRORHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31FN2S2/c53-39-25-23-33(24-26-39)52-54-46(35-14-8-13-34(27-35)32-11-2-1-3-12-32)31-47(55-52)38-29-36(40-17-9-19-44-42-15-4-6-21-48(42)56-50(40)44)28-37(30-38)41-18-10-20-45-43-16-5-7-22-49(43)57-51(41)45/h1-31H.
What are the key properties of 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine?
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine has a molecular weight of 766.97 g/mol, XLogP of 15.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(4-fluorophenyl)-6-(3-phenylphenyl)pyrimidine is sourced from PubChem (CID 146558198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).