2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine

C57H35N5O — CID 154613821

About 2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine

2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine (PubChem CID 154613821) has the molecular formula C57H35N5O and a molecular weight of 805.94 g/mol. Its IUPAC name is 2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine
• PubChem CID: 154613821
• Molecular Formula: C57H35N5O
• Molecular Weight: 805.94 g/mol
• Exact Mass: 805.28
• IUPAC Name: 2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4cccc(-c5nc(-c6cccc7ccccc67)nc(-c6cccc7ccccc67)n5)c4)c3)cc(-c3ccc4c(c3)oc3ccccc34)n2)cc1
• InChI: InChI=1S/C57H35N5O/c1-2-16-38(17-3-1)54-58-50(35-51(59-54)42-30-31-47-46-26-8-9-29-52(46)63-53(47)34-42)41-22-10-20-39(32-41)40-21-11-23-43(33-40)55-60-56(48-27-12-18-36-14-4-6-24-44(36)48)62-57(61-55)49-28-13-19-37-15-5-7-25-45(37)49/h1-35H
• InChIKey: RGXTXBHVKVQINP-UHFFFAOYSA-N
• XLogP: 14.54
• TPSA: 77.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.94
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine?

The IUPAC name of 2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine (CID 154613821) is 2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine.

What is the SMILES notation for 2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine?

The canonical SMILES for 2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine is c1ccc(-c2nc(-c3cccc(-c4cccc(-c5nc(-c6cccc7ccccc67)nc(-c6cccc7ccccc67)n5)c4)c3)cc(-c3ccc4c(c3)oc3ccccc34)n2)cc1.

What is the InChIKey of 2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine?

The InChIKey is RGXTXBHVKVQINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5O/c1-2-16-38(17-3-1)54-58-50(35-51(59-54)42-30-31-47-46-26-8-9-29-52(46)63-53(47)34-42)41-22-10-20-39(32-41)40-21-11-23-43(33-40)55-60-56(48-27-12-18-36-14-4-6-24-44(36)48)62-57(61-55)49-28-13-19-37-15-5-7-25-45(37)49/h1-35H.

What are the key properties of 2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine?

2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine has a molecular weight of 805.94 g/mol, XLogP of 14.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine is sourced from PubChem (CID 154613821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).