4-(4-dibenzofuran-2-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine

C54H36N2O — CID 171602804

About 4-(4-dibenzofuran-2-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine

4-(4-dibenzofuran-2-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171602804) has the molecular formula C54H36N2O and a molecular weight of 728.90 g/mol. Its IUPAC name is 4-(4-dibenzofuran-2-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-(4-dibenzofuran-2-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
• PubChem CID: 171602804
• Molecular Formula: C54H36N2O
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.28
• IUPAC Name: 4-(4-dibenzofuran-2-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
• SMILES: CC1(c2ccccc2)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)nc(-c5ccccc5)n4)c3)cc21
• InChI: InChI=1S/C54H36N2O/c1-54(42-17-6-3-7-18-42)47-21-10-8-19-43(47)44-29-27-40(33-48(44)54)38-15-12-16-41(31-38)50-34-49(55-53(56-50)37-13-4-2-5-14-37)36-25-23-35(24-26-36)39-28-30-52-46(32-39)45-20-9-11-22-51(45)57-52/h2-34H,1H3
• InChIKey: XFNKPLMIZJXALH-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-(4-dibenzofuran-2-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine?

The IUPAC name of 4-(4-dibenzofuran-2-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine (CID 171602804) is 4-(4-dibenzofuran-2-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine.

What is the SMILES notation for 4-(4-dibenzofuran-2-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine?

The canonical SMILES for 4-(4-dibenzofuran-2-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine is CC1(c2ccccc2)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)nc(-c5ccccc5)n4)c3)cc21.

What is the InChIKey of 4-(4-dibenzofuran-2-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine?

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

What are the key properties of 4-(4-dibenzofuran-2-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine?

4-(4-dibenzofuran-2-ylphenyl)-6-[3-(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-(4-dibenzofuran-2-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171602804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).