4-[4-(3-dibenzofuran-2-ylphenyl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine

C57H38N2O — CID 176793234

About 4-[4-(3-dibenzofuran-2-ylphenyl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine

4-[4-(3-dibenzofuran-2-ylphenyl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine (PubChem CID 176793234) has the molecular formula C57H38N2O and a molecular weight of 766.94 g/mol. Its IUPAC name is 4-[4-(3-dibenzofuran-2-ylphenyl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-[4-(3-dibenzofuran-2-ylphenyl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
• PubChem CID: 176793234
• Molecular Formula: C57H38N2O
• Molecular Weight: 766.94 g/mol
• Exact Mass: 766.30
• IUPAC Name: 4-[4-(3-dibenzofuran-2-ylphenyl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5cccc(-c6ccc7oc8ccccc8c7c6)c5)c5ccccc45)nc(-c4ccccc4)n3)cccc21
• InChI: InChI=1S/C57H38N2O/c1-57(2)49-24-13-23-46(55(49)48-32-37-16-6-7-17-38(37)33-50(48)57)52-34-51(58-56(59-52)35-14-4-3-5-15-35)44-28-27-41(42-20-8-9-21-43(42)44)40-19-12-18-36(30-40)39-26-29-54-47(31-39)45-22-10-11-25-53(45)60-54/h3-34H,1-2H3
• InChIKey: CZKFVHQVYKRIAX-UHFFFAOYSA-N
• XLogP: 15.32
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.94
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-dibenzofuran-2-ylphenyl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine?

The IUPAC name of 4-[4-(3-dibenzofuran-2-ylphenyl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine (CID 176793234) is 4-[4-(3-dibenzofuran-2-ylphenyl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine.

What is the SMILES notation for 4-[4-(3-dibenzofuran-2-ylphenyl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine?

The canonical SMILES for 4-[4-(3-dibenzofuran-2-ylphenyl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5cccc(-c6ccc7oc8ccccc8c7c6)c5)c5ccccc45)nc(-c4ccccc4)n3)cccc21.

What is the InChIKey of 4-[4-(3-dibenzofuran-2-ylphenyl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine?

The InChIKey is CZKFVHQVYKRIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N2O/c1-57(2)49-24-13-23-46(55(49)48-32-37-16-6-7-17-38(37)33-50(48)57)52-34-51(58-56(59-52)35-14-4-3-5-15-35)44-28-27-41(42-20-8-9-21-43(42)44)40-19-12-18-36(30-40)39-26-29-54-47(31-39)45-22-10-11-25-53(45)60-54/h3-34H,1-2H3.

What are the key properties of 4-[4-(3-dibenzofuran-2-ylphenyl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine?

4-[4-(3-dibenzofuran-2-ylphenyl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine has a molecular weight of 766.94 g/mol, XLogP of 15.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-dibenzofuran-2-ylphenyl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine is sourced from PubChem (CID 176793234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).