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

C51H30FN3S2 — CID 130262146

IUPAC2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(2-pyridin-3-ylphenyl)pyrimidine
SMILESFc1ccc(-c2cc(-c3ccccc3-c3cccnc3)nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1
InChIInChI=1S/C51H30FN3S2/c52-38-19-15-31(16-20-38)45-29-46(40-10-2-1-9-39(40)34-8-7-23-53-30-34)55-51(54-45)37-25-35(32-17-21-49-43(27-32)41-11-3-5-13-47(41)56-49)24-36(26-37)33-18-22-50-44(28-33)42-12-4-6-14-48(42)57-50/h1-30H
InChIKeyWOERFMHZFRSLOD-UHFFFAOYSA-N
MW767.95 g/mol
LogP14.75
Rot. Bonds6

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

2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(2-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130262146) has the molecular formula C51H30FN3S2 and a molecular weight of 767.95 g/mol. Its IUPAC name is 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(2-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(2-pyridin-3-ylphenyl)pyrimidine
PubChem CID130262146
Molecular FormulaC51H30FN3S2
Molecular Weight767.95 g/mol
Exact Mass767.19
IUPAC Name2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(2-pyridin-3-ylphenyl)pyrimidine
SMILESFc1ccc(-c2cc(-c3ccccc3-c3cccnc3)nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1
InChIInChI=1S/C51H30FN3S2/c52-38-19-15-31(16-20-38)45-29-46(40-10-2-1-9-39(40)34-8-7-23-53-30-34)55-51(54-45)37-25-35(32-17-21-49-43(27-32)41-11-3-5-13-47(41)56-49)24-36(26-37)33-18-22-50-44(28-33)42-12-4-6-14-48(42)57-50/h1-30H
InChIKeyWOERFMHZFRSLOD-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 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(2-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(2-pyridin-3-ylphenyl)pyrimidine (CID 130262146) is 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(2-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(2-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(2-pyridin-3-ylphenyl)pyrimidine is Fc1ccc(-c2cc(-c3ccccc3-c3cccnc3)nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1.
What is the InChIKey of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(2-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is WOERFMHZFRSLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30FN3S2/c52-38-19-15-31(16-20-38)45-29-46(40-10-2-1-9-39(40)34-8-7-23-53-30-34)55-51(54-45)37-25-35(32-17-21-49-43(27-32)41-11-3-5-13-47(41)56-49)24-36(26-37)33-18-22-50-44(28-33)42-12-4-6-14-48(42)57-50/h1-30H.
What are the key properties of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(2-pyridin-3-ylphenyl)pyrimidine?
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(2-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 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(2-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130262146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).