2-[3-(6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-4-(3-naphthalen-2-ylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine

C59H37N3O — CID 171731235

About 2-[3-(6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-4-(3-naphthalen-2-ylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine

2-[3-(6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-4-(3-naphthalen-2-ylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine (PubChem CID 171731235) has the molecular formula C59H37N3O and a molecular weight of 807.99 g/mol. Its IUPAC name is 2-[3-(6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-4-(3-naphthalen-2-ylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-4-(3-naphthalen-2-ylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 171731235
• Molecular Formula: C59H37N3O
• Molecular Weight: 807.99 g/mol
• Exact Mass: 807.32
• IUPAC Name: 2-[3-(6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-4-(3-naphthalen-2-ylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c(-c2nc(-c3cccc(-c4ccc5ccccc5c4)c3)nc(-c3cccc(-c4ccc5cc(-c6cccc7oc8ccccc8c67)ccc5c4)c3)n2)c([2H])c([2H])c1-c1ccccc1
• InChI: InChI=1S/C59H37N3O/c1-2-11-38(12-3-1)40-23-26-41(27-24-40)57-60-58(50-17-8-15-43(36-50)45-28-25-39-13-4-5-14-42(39)33-45)62-59(61-57)51-18-9-16-44(37-51)46-29-30-48-35-49(32-31-47(48)34-46)52-20-10-22-55-56(52)53-19-6-7-21-54(53)63-55/h1-37H/i23D,24D,26D,27D
• InChIKey: ZGYMKXUCNVDSRJ-NZZKWTKHSA-N
• XLogP: 15.75
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.99
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-4-(3-naphthalen-2-ylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[3-(6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-4-(3-naphthalen-2-ylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine (CID 171731235) is 2-[3-(6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-4-(3-naphthalen-2-ylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[3-(6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-4-(3-naphthalen-2-ylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[3-(6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-4-(3-naphthalen-2-ylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c(-c2nc(-c3cccc(-c4ccc5ccccc5c4)c3)nc(-c3cccc(-c4ccc5cc(-c6cccc7oc8ccccc8c67)ccc5c4)c3)n2)c([2H])c([2H])c1-c1ccccc1.

What is the InChIKey of 2-[3-(6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-4-(3-naphthalen-2-ylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine?

The InChIKey is ZGYMKXUCNVDSRJ-NZZKWTKHSA-N. The full InChI is InChI=1S/C59H37N3O/c1-2-11-38(12-3-1)40-23-26-41(27-24-40)57-60-58(50-17-8-15-43(36-50)45-28-25-39-13-4-5-14-42(39)33-45)62-59(61-57)51-18-9-16-44(37-51)46-29-30-48-35-49(32-31-47(48)34-46)52-20-10-22-55-56(52)53-19-6-7-21-54(53)63-55/h1-37H/i23D,24D,26D,27D.

What are the key properties of 2-[3-(6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-4-(3-naphthalen-2-ylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine?

2-[3-(6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-4-(3-naphthalen-2-ylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine has a molecular weight of 807.99 g/mol, XLogP of 15.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-4-(3-naphthalen-2-ylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 171731235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).