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

C61H42N2O — CID 171584389

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

4-[3-dibenzofuran-2-yl-5-(2-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171584389) has the molecular formula C61H42N2O and a molecular weight of 819.02 g/mol. Its IUPAC name is 4-[3-dibenzofuran-2-yl-5-(2-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-[3-dibenzofuran-2-yl-5-(2-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-2-phenylpyrimidine
• PubChem CID: 171584389
• Molecular Formula: C61H42N2O
• Molecular Weight: 819.02 g/mol
• Exact Mass: 818.33
• IUPAC Name: 4-[3-dibenzofuran-2-yl-5-(2-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-2-phenylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2cc(-c3cccc(-c4cc(-c5cc(-c6ccc7oc8ccccc8c7c6)cc(-c6ccccc6-c6ccccc6)c5)nc(-c5ccccc5)n4)c3)ccc21
• InChI: InChI=1S/C61H42N2O/c1-61(2)54-26-13-11-24-50(54)52-36-42(28-30-55(52)61)41-20-15-21-44(32-41)56-38-57(63-60(62-56)40-18-7-4-8-19-40)47-34-45(43-29-31-59-53(37-43)51-25-12-14-27-58(51)64-59)33-46(35-47)49-23-10-9-22-48(49)39-16-5-3-6-17-39/h3-38H,1-2H3
• InChIKey: PGGGSNLDMLPBCY-UHFFFAOYSA-N
• XLogP: 16.35
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.02
LogP ≤ 5	16.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[3-dibenzofuran-2-yl-5-(2-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-2-phenylpyrimidine (CID 171584389) is 4-[3-dibenzofuran-2-yl-5-(2-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-2-phenylpyrimidine.

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

The canonical SMILES for 4-[3-dibenzofuran-2-yl-5-(2-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-2-phenylpyrimidine is CC1(C)c2ccccc2-c2cc(-c3cccc(-c4cc(-c5cc(-c6ccc7oc8ccccc8c7c6)cc(-c6ccccc6-c6ccccc6)c5)nc(-c5ccccc5)n4)c3)ccc21.

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

The InChIKey is PGGGSNLDMLPBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42N2O/c1-61(2)54-26-13-11-24-50(54)52-36-42(28-30-55(52)61)41-20-15-21-44(32-41)56-38-57(63-60(62-56)40-18-7-4-8-19-40)47-34-45(43-29-31-59-53(37-43)51-25-12-14-27-58(51)64-59)33-46(35-47)49-23-10-9-22-48(49)39-16-5-3-6-17-39/h3-38H,1-2H3.

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

4-[3-dibenzofuran-2-yl-5-(2-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-2-phenylpyrimidine has a molecular weight of 819.02 g/mol, XLogP of 16.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-dibenzofuran-2-yl-5-(2-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171584389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).