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

C51H30FN3S2 — CID 130263346

IUPAC4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
SMILESFc1ccc(-c2nc(-c3cccc(-c4cccnc4)c3)cc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1
InChIInChI=1S/C51H30FN3S2/c52-40-18-14-31(15-19-40)51-54-45(35-8-5-7-32(23-35)36-9-6-22-53-30-36)29-46(55-51)39-25-37(33-16-20-49-43(27-33)41-10-1-3-12-47(41)56-49)24-38(26-39)34-17-21-50-44(28-34)42-11-2-4-13-48(42)57-50/h1-30H
InChIKeySAQZQDSMRQZSKM-UHFFFAOYSA-N
MW767.95 g/mol
LogP14.75
Rot. Bonds6

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

4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130263346) has the molecular formula C51H30FN3S2 and a molecular weight of 767.95 g/mol. Its IUPAC name is 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
PubChem CID130263346
Molecular FormulaC51H30FN3S2
Molecular Weight767.95 g/mol
Exact Mass767.19
IUPAC Name4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
SMILESFc1ccc(-c2nc(-c3cccc(-c4cccnc4)c3)cc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1
InChIInChI=1S/C51H30FN3S2/c52-40-18-14-31(15-19-40)51-54-45(35-8-5-7-32(23-35)36-9-6-22-53-30-36)29-46(55-51)39-25-37(33-16-20-49-43(27-33)41-10-1-3-12-47(41)56-49)24-38(26-39)34-17-21-50-44(28-34)42-11-2-4-13-48(42)57-50/h1-30H
InChIKeySAQZQDSMRQZSKM-UHFFFAOYSA-N
XLogP14.75
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.95
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine (CID 130263346) is 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine is Fc1ccc(-c2nc(-c3cccc(-c4cccnc4)c3)cc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1.
What is the InChIKey of 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is SAQZQDSMRQZSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30FN3S2/c52-40-18-14-31(15-19-40)51-54-45(35-8-5-7-32(23-35)36-9-6-22-53-30-36)29-46(55-51)39-25-37(33-16-20-49-43(27-33)41-10-1-3-12-47(41)56-49)24-38(26-39)34-17-21-50-44(28-34)42-11-2-4-13-48(42)57-50/h1-30H.
What are the key properties of 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine?
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 767.95 g/mol, XLogP of 14.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130263346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).