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

C54H36N2O — CID 171602615

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

4-(2-dibenzofuran-2-ylphenyl)-6-[3-[2-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine (PubChem CID 171602615) has the molecular formula C54H36N2O and a molecular weight of 728.90 g/mol. Its IUPAC name is 4-(2-dibenzofuran-2-ylphenyl)-6-[3-[2-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-(2-dibenzofuran-2-ylphenyl)-6-[3-[2-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine
• PubChem CID: 171602615
• Molecular Formula: C54H36N2O
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.28
• IUPAC Name: 4-(2-dibenzofuran-2-ylphenyl)-6-[3-[2-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine
• SMILES: CC1(c2ccccc2-c2cccc(-c3cc(-c4ccccc4-c4ccc5oc6ccccc6c5c4)nc(-c4ccccc4)n3)c2)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C54H36N2O/c1-54(47-27-12-8-22-41(47)42-23-9-13-28-48(42)54)46-26-11-7-21-40(46)36-18-15-19-38(32-36)49-34-50(56-53(55-49)35-16-3-2-4-17-35)43-24-6-5-20-39(43)37-30-31-52-45(33-37)44-25-10-14-29-51(44)57-52/h2-34H,1H3
• InChIKey: VDHDGAHAJUKSFJ-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-[3-[2-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine?

The IUPAC name of 4-(2-dibenzofuran-2-ylphenyl)-6-[3-[2-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine (CID 171602615) is 4-(2-dibenzofuran-2-ylphenyl)-6-[3-[2-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine.

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

The canonical SMILES for 4-(2-dibenzofuran-2-ylphenyl)-6-[3-[2-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine is CC1(c2ccccc2-c2cccc(-c3cc(-c4ccccc4-c4ccc5oc6ccccc6c5c4)nc(-c4ccccc4)n3)c2)c2ccccc2-c2ccccc21.

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

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

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

4-(2-dibenzofuran-2-ylphenyl)-6-[3-[2-(9-methylfluoren-9-yl)phenyl]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-[3-[2-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171602615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).