4-[3-dibenzofuran-2-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(6-phenylnaphthalen-2-yl)pyrimidine

C56H36N2O — CID 171585500

About 4-[3-dibenzofuran-2-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(6-phenylnaphthalen-2-yl)pyrimidine

4-[3-dibenzofuran-2-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(6-phenylnaphthalen-2-yl)pyrimidine (PubChem CID 171585500) has the molecular formula C56H36N2O and a molecular weight of 752.92 g/mol. Its IUPAC name is 4-[3-dibenzofuran-2-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(6-phenylnaphthalen-2-yl)pyrimidine.

Molecular Properties

• Compound Name: 4-[3-dibenzofuran-2-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(6-phenylnaphthalen-2-yl)pyrimidine
• PubChem CID: 171585500
• Molecular Formula: C56H36N2O
• Molecular Weight: 752.92 g/mol
• Exact Mass: 752.28
• IUPAC Name: 4-[3-dibenzofuran-2-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(6-phenylnaphthalen-2-yl)pyrimidine
• SMILES: c1ccc(-c2ccc3cc(-c4cc(-c5cc(-c6ccc7oc8ccccc8c7c6)cc(-c6ccccc6-c6ccccc6)c5)nc(-c5ccccc5)n4)ccc3c2)cc1
• InChI: InChI=1S/C56H36N2O/c1-4-14-37(15-5-1)40-24-25-42-31-44(27-26-41(42)30-40)52-36-53(58-56(57-52)39-18-8-3-9-19-39)47-33-45(43-28-29-55-51(35-43)50-22-12-13-23-54(50)59-55)32-46(34-47)49-21-11-10-20-48(49)38-16-6-2-7-17-38/h1-36H
• InChIKey: KDCVNOHYHCOUBR-UHFFFAOYSA-N
• XLogP: 15.20
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.92
LogP ≤ 5	15.20
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]-2-phenyl-6-(6-phenylnaphthalen-2-yl)pyrimidine?

The IUPAC name of 4-[3-dibenzofuran-2-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(6-phenylnaphthalen-2-yl)pyrimidine (CID 171585500) is 4-[3-dibenzofuran-2-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(6-phenylnaphthalen-2-yl)pyrimidine.

What is the SMILES notation for 4-[3-dibenzofuran-2-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(6-phenylnaphthalen-2-yl)pyrimidine?

The canonical SMILES for 4-[3-dibenzofuran-2-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(6-phenylnaphthalen-2-yl)pyrimidine is c1ccc(-c2ccc3cc(-c4cc(-c5cc(-c6ccc7oc8ccccc8c7c6)cc(-c6ccccc6-c6ccccc6)c5)nc(-c5ccccc5)n4)ccc3c2)cc1.

What is the InChIKey of 4-[3-dibenzofuran-2-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(6-phenylnaphthalen-2-yl)pyrimidine?

The InChIKey is KDCVNOHYHCOUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N2O/c1-4-14-37(15-5-1)40-24-25-42-31-44(27-26-41(42)30-40)52-36-53(58-56(57-52)39-18-8-3-9-19-39)47-33-45(43-28-29-55-51(35-43)50-22-12-13-23-54(50)59-55)32-46(34-47)49-21-11-10-20-48(49)38-16-6-2-7-17-38/h1-36H.

What are the key properties of 4-[3-dibenzofuran-2-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(6-phenylnaphthalen-2-yl)pyrimidine?

4-[3-dibenzofuran-2-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(6-phenylnaphthalen-2-yl)pyrimidine has a molecular weight of 752.92 g/mol, XLogP of 15.20, 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]-2-phenyl-6-(6-phenylnaphthalen-2-yl)pyrimidine is sourced from PubChem (CID 171585500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).