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

C54H36N2O — CID 171603789

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

4-[2-(2-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine (PubChem CID 171603789) has the molecular formula C54H36N2O and a molecular weight of 728.90 g/mol. Its IUPAC name is 4-[2-(2-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-[2-(2-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
• PubChem CID: 171603789
• Molecular Formula: C54H36N2O
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.28
• IUPAC Name: 4-[2-(2-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
• SMILES: CC1(c2ccccc2)c2ccccc2-c2ccc(-c3cc(-c4ccccc4-c4ccccc4-c4ccc5oc6ccccc6c5c4)nc(-c4ccccc4)n3)cc21
• InChI: InChI=1S/C54H36N2O/c1-54(38-18-6-3-7-19-38)47-26-14-12-23-42(47)43-30-28-37(33-48(43)54)49-34-50(56-53(55-49)35-16-4-2-5-17-35)44-24-11-10-22-41(44)40-21-9-8-20-39(40)36-29-31-52-46(32-36)45-25-13-15-27-51(45)57-52/h2-34H,1H3
• InChIKey: RVCJDTDLBGWYFA-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-(2-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine?

The IUPAC name of 4-[2-(2-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine (CID 171603789) is 4-[2-(2-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine.

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

The canonical SMILES for 4-[2-(2-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine is CC1(c2ccccc2)c2ccccc2-c2ccc(-c3cc(-c4ccccc4-c4ccccc4-c4ccc5oc6ccccc6c5c4)nc(-c4ccccc4)n3)cc21.

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

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

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

4-[2-(2-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-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-(2-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine is sourced from PubChem (CID 171603789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).