4-[3-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

C64H42N2O — CID 177079279

About 4-[3-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-[3-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 177079279) has the molecular formula C64H42N2O and a molecular weight of 855.05 g/mol. Its IUPAC name is 4-[3-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[3-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
• PubChem CID: 177079279
• Molecular Formula: C64H42N2O
• Molecular Weight: 855.05 g/mol
• Exact Mass: 854.33
• IUPAC Name: 4-[3-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
• SMILES: c1ccc(-c2ccc(-c3cc(-c4cccc(-c5cccc(-c6cc(-c7ccccc7)cc(-c7ccc8oc9ccccc9c8c7)c6-c6ccccc6)c5)c4)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C64H42N2O/c1-5-17-43(18-6-1)45-31-33-46(34-32-45)59-42-60(66-64(65-59)48-23-11-4-12-24-48)53-28-16-26-50(38-53)49-25-15-27-51(37-49)56-40-54(44-19-7-2-8-20-44)41-57(63(56)47-21-9-3-10-22-47)52-35-36-62-58(39-52)55-29-13-14-30-61(55)67-62/h1-42H
• InChIKey: QXYYNMXXQOGRPX-UHFFFAOYSA-N
• XLogP: 17.38
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.05
LogP ≤ 5	17.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The IUPAC name of 4-[3-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 177079279) is 4-[3-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

What is the SMILES notation for 4-[3-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The canonical SMILES for 4-[3-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is c1ccc(-c2ccc(-c3cc(-c4cccc(-c5cccc(-c6cc(-c7ccccc7)cc(-c7ccc8oc9ccccc9c8c7)c6-c6ccccc6)c5)c4)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 4-[3-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The InChIKey is QXYYNMXXQOGRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N2O/c1-5-17-43(18-6-1)45-31-33-46(34-32-45)59-42-60(66-64(65-59)48-23-11-4-12-24-48)53-28-16-26-50(38-53)49-25-15-27-51(37-49)56-40-54(44-19-7-2-8-20-44)41-57(63(56)47-21-9-3-10-22-47)52-35-36-62-58(39-52)55-29-13-14-30-61(55)67-62/h1-42H.

What are the key properties of 4-[3-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

4-[3-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 855.05 g/mol, XLogP of 17.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 177079279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).