4-(2-dibenzofuran-2-ylphenyl)-6-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine

C54H36N2O — CID 171602681

About 4-(2-dibenzofuran-2-ylphenyl)-6-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine

4-(2-dibenzofuran-2-ylphenyl)-6-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171602681) has the molecular formula C54H36N2O and a molecular weight of 728.90 g/mol. Its IUPAC name is 4-(2-dibenzofuran-2-ylphenyl)-6-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-(2-dibenzofuran-2-ylphenyl)-6-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
• PubChem CID: 171602681
• Molecular Formula: C54H36N2O
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.28
• IUPAC Name: 4-(2-dibenzofuran-2-ylphenyl)-6-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
• SMILES: CC1(c2ccccc2)c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5ccccc5-c5ccc6oc7ccccc7c6c5)nc(-c5ccccc5)n4)cc3)cc21
• InChI: InChI=1S/C54H36N2O/c1-54(40-16-6-3-7-17-40)47-22-12-10-19-42(47)43-30-28-38(33-48(43)54)35-24-26-36(27-25-35)49-34-50(56-53(55-49)37-14-4-2-5-15-37)44-20-9-8-18-41(44)39-29-31-52-46(32-39)45-21-11-13-23-51(45)57-52/h2-34H,1H3
• InChIKey: CWZNAKSKBIWPRG-UHFFFAOYSA-N
• XLogP: 14.05
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.90
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(2-dibenzofuran-2-ylphenyl)-6-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine?

The IUPAC name of 4-(2-dibenzofuran-2-ylphenyl)-6-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine (CID 171602681) is 4-(2-dibenzofuran-2-ylphenyl)-6-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine.

What is the SMILES notation for 4-(2-dibenzofuran-2-ylphenyl)-6-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine?

The canonical SMILES for 4-(2-dibenzofuran-2-ylphenyl)-6-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine is CC1(c2ccccc2)c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5ccccc5-c5ccc6oc7ccccc7c6c5)nc(-c5ccccc5)n4)cc3)cc21.

What is the InChIKey of 4-(2-dibenzofuran-2-ylphenyl)-6-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine?

The InChIKey is CWZNAKSKBIWPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2O/c1-54(40-16-6-3-7-17-40)47-22-12-10-19-42(47)43-30-28-38(33-48(43)54)35-24-26-36(27-25-35)49-34-50(56-53(55-49)37-14-4-2-5-15-37)44-20-9-8-18-41(44)39-29-31-52-46(32-39)45-21-11-13-23-51(45)57-52/h2-34H,1H3.

What are the key properties of 4-(2-dibenzofuran-2-ylphenyl)-6-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine?

4-(2-dibenzofuran-2-ylphenyl)-6-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine has a molecular weight of 728.90 g/mol, XLogP of 14.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-dibenzofuran-2-ylphenyl)-6-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171602681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).