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

C₅₁H₃₀FN₃O₂ — CID 130262094

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

4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-(4-fluorophenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130262094) has the molecular formula C₅₁H₃₀FN₃O₂ and a molecular weight of 735.82 g/mol. Its IUPAC name is 4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-(4-fluorophenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-(4-fluorophenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine
• PubChem CID: 130262094
• Molecular Formula: C₅₁H₃₀FN₃O₂
• Molecular Weight: 735.82 g/mol
• Exact Mass: 735.23
• IUPAC Name: 4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-(4-fluorophenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine
• SMILES: Fc1ccc(-c2cc(-c3cc(-c4ccc5oc6ccccc6c5c4)cc(-c4ccc5oc6ccccc6c5c4)c3)nc(-c3ccccc3-c3cccnc3)n2)cc1
• InChI: InChI=1S/C51H30FN3O2/c52-38-19-15-31(16-20-38)45-29-46(55-51(54-45)42-12-2-1-9-39(42)34-8-7-23-53-30-34)37-25-35(32-17-21-49-43(27-32)40-10-3-5-13-47(40)56-49)24-36(26-37)33-18-22-50-44(28-33)41-11-4-6-14-48(41)57-50/h1-30H
• InChIKey: LTMBMOMQHSKIHW-UHFFFAOYSA-N
• XLogP: 13.81
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.82
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-(4-fluorophenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine?

The IUPAC name of 4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-(4-fluorophenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine (CID 130262094) is 4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-(4-fluorophenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine.

What is the SMILES notation for 4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-(4-fluorophenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine?

The canonical SMILES for 4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-(4-fluorophenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine is Fc1ccc(-c2cc(-c3cc(-c4ccc5oc6ccccc6c5c4)cc(-c4ccc5oc6ccccc6c5c4)c3)nc(-c3ccccc3-c3cccnc3)n2)cc1.

What is the InChIKey of 4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-(4-fluorophenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine?

The InChIKey is LTMBMOMQHSKIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30FN3O2/c52-38-19-15-31(16-20-38)45-29-46(55-51(54-45)42-12-2-1-9-39(42)34-8-7-23-53-30-34)37-25-35(32-17-21-49-43(27-32)40-10-3-5-13-47(40)56-49)24-36(26-37)33-18-22-50-44(28-33)41-11-4-6-14-48(41)57-50/h1-30H.

What are the key properties of 4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-(4-fluorophenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine?

4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-(4-fluorophenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 735.82 g/mol, XLogP of 13.81, 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(dibenzofuran-2-yl)phenyl]-6-(4-fluorophenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130262094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130262094 — identifiers, structure, computed properties (public domain)

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