4-[3-dibenzofuran-2-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine

C59H40N2O — CID 171583328

About 4-[3-dibenzofuran-2-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine

4-[3-dibenzofuran-2-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine (PubChem CID 171583328) has the molecular formula C59H40N2O and a molecular weight of 792.98 g/mol. Its IUPAC name is 4-[3-dibenzofuran-2-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-[3-dibenzofuran-2-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine
• PubChem CID: 171583328
• Molecular Formula: C59H40N2O
• Molecular Weight: 792.98 g/mol
• Exact Mass: 792.31
• IUPAC Name: 4-[3-dibenzofuran-2-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cc(-c4cc(-c5cccc(-c6cccc7ccccc67)c5)cc(-c5ccc6oc7ccccc7c6c5)c4)nc(-c4ccccc4)n3)cc21
• InChI: InChI=1S/C59H40N2O/c1-59(2)52-24-10-8-21-48(52)49-28-26-42(35-53(49)59)54-36-55(61-58(60-54)38-15-4-3-5-16-38)45-32-43(39-18-12-19-41(30-39)47-23-13-17-37-14-6-7-20-46(37)47)31-44(33-45)40-27-29-57-51(34-40)50-22-9-11-25-56(50)62-57/h3-36H,1-2H3
• InChIKey: HEVYMORTRJDUED-UHFFFAOYSA-N
• XLogP: 15.84
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.98
LogP ≤ 5	15.84
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-(3-naphthalen-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine?

The IUPAC name of 4-[3-dibenzofuran-2-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine (CID 171583328) is 4-[3-dibenzofuran-2-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine.

What is the SMILES notation for 4-[3-dibenzofuran-2-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine?

The canonical SMILES for 4-[3-dibenzofuran-2-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4cc(-c5cccc(-c6cccc7ccccc67)c5)cc(-c5ccc6oc7ccccc7c6c5)c4)nc(-c4ccccc4)n3)cc21.

What is the InChIKey of 4-[3-dibenzofuran-2-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine?

The InChIKey is HEVYMORTRJDUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N2O/c1-59(2)52-24-10-8-21-48(52)49-28-26-42(35-53(49)59)54-36-55(61-58(60-54)38-15-4-3-5-16-38)45-32-43(39-18-12-19-41(30-39)47-23-13-17-37-14-6-7-20-46(37)47)31-44(33-45)40-27-29-57-51(34-40)50-22-9-11-25-56(50)62-57/h3-36H,1-2H3.

What are the key properties of 4-[3-dibenzofuran-2-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine?

4-[3-dibenzofuran-2-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine has a molecular weight of 792.98 g/mol, XLogP of 15.84, 6 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-(3-naphthalen-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine is sourced from PubChem (CID 171583328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).