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

C50H29FN4O2 — CID 155129287

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

2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-(6-fluoro-3-pyridinyl)-6-(2-pyridin-3-ylphenyl)pyrimidine (PubChem CID 155129287) has the molecular formula C50H29FN4O2 and a molecular weight of 736.81 g/mol. Its IUPAC name is 2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-(6-fluoro-3-pyridinyl)-6-(2-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-(6-fluoro-3-pyridinyl)-6-(2-pyridin-3-ylphenyl)pyrimidine
• PubChem CID: 155129287
• Molecular Formula: C50H29FN4O2
• Molecular Weight: 736.81 g/mol
• Exact Mass: 736.23
• IUPAC Name: 2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-(6-fluoro-3-pyridinyl)-6-(2-pyridin-3-ylphenyl)pyrimidine
• SMILES: Fc1ccc(-c2cc(-c3ccccc3-c3cccnc3)nc(-c3cc(-c4ccc5oc6ccccc6c5c4)cc(-c4ccc5oc6ccccc6c5c4)c3)n2)cn1
• InChI: InChI=1S/C50H29FN4O2/c51-49-20-17-33(29-53-49)43-27-44(38-10-2-1-9-37(38)32-8-7-21-52-28-32)55-50(54-43)36-23-34(30-15-18-47-41(25-30)39-11-3-5-13-45(39)56-47)22-35(24-36)31-16-19-48-42(26-31)40-12-4-6-14-46(40)57-48/h1-29H
• InChIKey: SYRGVBXNZTUMAV-UHFFFAOYSA-N
• XLogP: 13.21
• TPSA: 77.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.81
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-(6-fluoro-3-pyridinyl)-6-(2-pyridin-3-ylphenyl)pyrimidine (CID 155129287) is 2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-(6-fluoro-3-pyridinyl)-6-(2-pyridin-3-ylphenyl)pyrimidine.

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

The canonical SMILES for 2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-(6-fluoro-3-pyridinyl)-6-(2-pyridin-3-ylphenyl)pyrimidine is Fc1ccc(-c2cc(-c3ccccc3-c3cccnc3)nc(-c3cc(-c4ccc5oc6ccccc6c5c4)cc(-c4ccc5oc6ccccc6c5c4)c3)n2)cn1.

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

The InChIKey is SYRGVBXNZTUMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29FN4O2/c51-49-20-17-33(29-53-49)43-27-44(38-10-2-1-9-37(38)32-8-7-21-52-28-32)55-50(54-43)36-23-34(30-15-18-47-41(25-30)39-11-3-5-13-45(39)56-47)22-35(24-36)31-16-19-48-42(26-31)40-12-4-6-14-46(40)57-48/h1-29H.

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

2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-(6-fluoro-3-pyridinyl)-6-(2-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 736.81 g/mol, XLogP of 13.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-(6-fluoro-3-pyridinyl)-6-(2-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 155129287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).