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

C61H42N2O — CID 171584080

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

4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171584080) has the molecular formula C61H42N2O and a molecular weight of 819.02 g/mol. Its IUPAC name is 4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
• PubChem CID: 171584080
• Molecular Formula: C61H42N2O
• Molecular Weight: 819.02 g/mol
• Exact Mass: 818.33
• IUPAC Name: 4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccccc3-c3cc(-c4cc(-c5ccc(-c6ccccc6)cc5)cc(-c5cccc6c5oc5ccccc56)c4)nc(-c4ccccc4)n3)cc21
• InChI: InChI=1S/C61H42N2O/c1-61(2)54-26-13-11-21-49(54)50-33-32-43(37-55(50)61)47-20-9-10-22-51(47)57-38-56(62-60(63-57)42-18-7-4-8-19-42)46-35-44(41-30-28-40(29-31-41)39-16-5-3-6-17-39)34-45(36-46)48-24-15-25-53-52-23-12-14-27-58(52)64-59(48)53/h3-38H,1-2H3
• InChIKey: WDUSXEMRQNTICL-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-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine?

The IUPAC name of 4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine (CID 171584080) is 4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine.

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

The canonical SMILES for 4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine is CC1(C)c2ccccc2-c2ccc(-c3ccccc3-c3cc(-c4cc(-c5ccc(-c6ccccc6)cc5)cc(-c5cccc6c5oc5ccccc56)c4)nc(-c4ccccc4)n3)cc21.

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

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

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

4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-2-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-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171584080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).