2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(3-naphtho[2,3-b][1]benzofuran-4-yldibenzofuran-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine

C47H27N3O2 — CID 170927074

About 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(3-naphtho[2,3-b][1]benzofuran-4-yldibenzofuran-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine

2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(3-naphtho[2,3-b][1]benzofuran-4-yldibenzofuran-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine (PubChem CID 170927074) has the molecular formula C47H27N3O2 and a molecular weight of 677.83 g/mol. Its IUPAC name is 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(3-naphtho[2,3-b][1]benzofuran-4-yldibenzofuran-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(3-naphtho[2,3-b][1]benzofuran-4-yldibenzofuran-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
• PubChem CID: 170927074
• Molecular Formula: C47H27N3O2
• Molecular Weight: 677.83 g/mol
• Exact Mass: 677.29
• IUPAC Name: 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(3-naphtho[2,3-b][1]benzofuran-4-yldibenzofuran-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c3[2H])nc(-c3cc(-c4cccc5c4oc4cc6ccccc6cc45)cc4oc5ccccc5c34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C47H27N3O2/c1-2-12-29(13-3-1)45-48-46(33-22-21-28-11-4-5-14-30(28)23-33)50-47(49-45)39-25-34(27-42-43(39)37-17-8-9-20-40(37)51-42)35-18-10-19-36-38-24-31-15-6-7-16-32(31)26-41(38)52-44(35)36/h1-27H/i1D,2D,3D,4D,5D,11D,12D,13D,14D,21D,22D,23D
• InChIKey: JTZCNMWUOLGNLH-FJRSTONQSA-N
• XLogP: 12.64
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.83
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(3-naphtho[2,3-b][1]benzofuran-4-yldibenzofuran-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?

The IUPAC name of 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(3-naphtho[2,3-b][1]benzofuran-4-yldibenzofuran-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine (CID 170927074) is 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(3-naphtho[2,3-b][1]benzofuran-4-yldibenzofuran-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(3-naphtho[2,3-b][1]benzofuran-4-yldibenzofuran-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?

The canonical SMILES for 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(3-naphtho[2,3-b][1]benzofuran-4-yldibenzofuran-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c3[2H])nc(-c3cc(-c4cccc5c4oc4cc6ccccc6cc45)cc4oc5ccccc5c34)n2)c([2H])c1[2H].

What is the InChIKey of 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(3-naphtho[2,3-b][1]benzofuran-4-yldibenzofuran-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?

The InChIKey is JTZCNMWUOLGNLH-FJRSTONQSA-N. The full InChI is InChI=1S/C47H27N3O2/c1-2-12-29(13-3-1)45-48-46(33-22-21-28-11-4-5-14-30(28)23-33)50-47(49-45)39-25-34(27-42-43(39)37-17-8-9-20-40(37)51-42)35-18-10-19-36-38-24-31-15-6-7-16-32(31)26-41(38)52-44(35)36/h1-27H/i1D,2D,3D,4D,5D,11D,12D,13D,14D,21D,22D,23D.

What are the key properties of 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(3-naphtho[2,3-b][1]benzofuran-4-yldibenzofuran-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?

2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(3-naphtho[2,3-b][1]benzofuran-4-yldibenzofuran-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine has a molecular weight of 677.83 g/mol, XLogP of 12.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(3-naphtho[2,3-b][1]benzofuran-4-yldibenzofuran-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine is sourced from PubChem (CID 170927074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).