2-[2-[3-(4-dibenzofuran-1-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine

C62H40N4O — CID 174268136

About 2-[2-[3-(4-dibenzofuran-1-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine

2-[2-[3-(4-dibenzofuran-1-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 174268136) has the molecular formula C62H40N4O and a molecular weight of 857.03 g/mol. Its IUPAC name is 2-[2-[3-(4-dibenzofuran-1-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 2-[2-[3-(4-dibenzofuran-1-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
• PubChem CID: 174268136
• Molecular Formula: C62H40N4O
• Molecular Weight: 857.03 g/mol
• Exact Mass: 856.32
• IUPAC Name: 2-[2-[3-(4-dibenzofuran-1-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c(-c4ccc(-c5cccc6oc7ccccc7c56)cc4)c3)n2)cc1
• InChI: InChI=1S/C62H40N4O/c1-5-18-43(19-6-1)54-39-55(44-20-7-2-8-21-44)64-61(63-54)50-27-14-13-26-48(50)47-36-37-51(62-65-56(45-22-9-3-10-23-45)40-57(66-62)46-24-11-4-12-25-46)53(38-47)42-34-32-41(33-35-42)49-29-17-31-59-60(49)52-28-15-16-30-58(52)67-59/h1-40H
• InChIKey: MSLFEUFKIQGFFL-UHFFFAOYSA-N
• XLogP: 16.17
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.03
LogP ≤ 5	16.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-dibenzofuran-1-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?

The IUPAC name of 2-[2-[3-(4-dibenzofuran-1-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine (CID 174268136) is 2-[2-[3-(4-dibenzofuran-1-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine.

What is the SMILES notation for 2-[2-[3-(4-dibenzofuran-1-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?

The canonical SMILES for 2-[2-[3-(4-dibenzofuran-1-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c(-c4ccc(-c5cccc6oc7ccccc7c56)cc4)c3)n2)cc1.

What is the InChIKey of 2-[2-[3-(4-dibenzofuran-1-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?

The InChIKey is MSLFEUFKIQGFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N4O/c1-5-18-43(19-6-1)54-39-55(44-20-7-2-8-21-44)64-61(63-54)50-27-14-13-26-48(50)47-36-37-51(62-65-56(45-22-9-3-10-23-45)40-57(66-62)46-24-11-4-12-25-46)53(38-47)42-34-32-41(33-35-42)49-29-17-31-59-60(49)52-28-15-16-30-58(52)67-59/h1-40H.

What are the key properties of 2-[2-[3-(4-dibenzofuran-1-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?

2-[2-[3-(4-dibenzofuran-1-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 857.03 g/mol, XLogP of 16.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(4-dibenzofuran-1-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 174268136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).