4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine

C55H38N2O — CID 171585086

About 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine

4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171585086) has the molecular formula C55H38N2O and a molecular weight of 742.92 g/mol. Its IUPAC name is 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
• PubChem CID: 171585086
• Molecular Formula: C55H38N2O
• Molecular Weight: 742.92 g/mol
• Exact Mass: 742.30
• IUPAC Name: 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5cc(-c6ccccc6)cc(-c6cccc7c6oc6ccccc67)c5)nc(-c5ccccc5)n4)c3)cc21
• InChI: InChI=1S/C55H38N2O/c1-55(2)48-25-11-9-21-44(48)45-28-27-38(33-49(45)55)37-19-13-20-39(29-37)50-34-51(57-54(56-50)36-17-7-4-8-18-36)42-31-40(35-15-5-3-6-16-35)30-41(32-42)43-23-14-24-47-46-22-10-12-26-52(46)58-53(43)47/h3-34H,1-2H3
• InChIKey: PMDIHWIRLZMHMQ-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.92
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine?

The IUPAC name of 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine (CID 171585086) is 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine.

What is the SMILES notation for 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine?

The canonical SMILES for 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine is CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5cc(-c6ccccc6)cc(-c6cccc7c6oc6ccccc67)c5)nc(-c5ccccc5)n4)c3)cc21.

What is the InChIKey of 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine?

The InChIKey is PMDIHWIRLZMHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N2O/c1-55(2)48-25-11-9-21-44(48)45-28-27-38(33-49(45)55)37-19-13-20-39(29-37)50-34-51(57-54(56-50)36-17-7-4-8-18-36)42-31-40(35-15-5-3-6-16-35)30-41(32-42)43-23-14-24-47-46-22-10-12-26-52(46)58-53(43)47/h3-34H,1-2H3.

What are the key properties of 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine?

4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine has a molecular weight of 742.92 g/mol, XLogP of 14.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171585086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).