2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,8,9,10-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-5-yl]phenyl]-1,3,5-triazine

C47H29N3O — CID 176817705

About 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,8,9,10-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-5-yl]phenyl]-1,3,5-triazine

2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,8,9,10-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-5-yl]phenyl]-1,3,5-triazine (PubChem CID 176817705) has the molecular formula C47H29N3O and a molecular weight of 679.94 g/mol. Its IUPAC name is 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,8,9,10-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-5-yl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,8,9,10-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-5-yl]phenyl]-1,3,5-triazine
• PubChem CID: 176817705
• Molecular Formula: C47H29N3O
• Molecular Weight: 679.94 g/mol
• Exact Mass: 679.41
• IUPAC Name: 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,8,9,10-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-5-yl]phenyl]-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c(-c4cc5c(oc6c([2H])c([2H])c([2H])c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c65)c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c3[2H])nc(-c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c3[2H])n2)c([2H])c1[2H]
• InChI: InChI=1S/C47H29N3O/c1-3-13-31(14-4-1)37-20-11-21-42-43(37)41-29-40(38-18-9-10-19-39(38)44(41)51-42)32-23-25-34(26-24-32)46-48-45(33-15-5-2-6-16-33)49-47(50-46)36-27-22-30-12-7-8-17-35(30)28-36/h1-29H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D
• InChIKey: XSIDHRKMUCQTGX-XLKZZZAPSA-N
• XLogP: 12.41
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.94
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,8,9,10-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-5-yl]phenyl]-1,3,5-triazine?

The IUPAC name of 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,8,9,10-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-5-yl]phenyl]-1,3,5-triazine (CID 176817705) is 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,8,9,10-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-5-yl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,8,9,10-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-5-yl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,8,9,10-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-5-yl]phenyl]-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c(-c4cc5c(oc6c([2H])c([2H])c([2H])c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c65)c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c3[2H])nc(-c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c3[2H])n2)c([2H])c1[2H].

What is the InChIKey of 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,8,9,10-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-5-yl]phenyl]-1,3,5-triazine?

The InChIKey is XSIDHRKMUCQTGX-XLKZZZAPSA-N. The full InChI is InChI=1S/C47H29N3O/c1-3-13-31(14-4-1)37-20-11-21-42-43(37)41-29-40(38-18-9-10-19-39(38)44(41)51-42)32-23-25-34(26-24-32)46-48-45(33-15-5-2-6-16-33)49-47(50-46)36-27-22-30-12-7-8-17-35(30)28-36/h1-29H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D.

What are the key properties of 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,8,9,10-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-5-yl]phenyl]-1,3,5-triazine?

2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,8,9,10-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-5-yl]phenyl]-1,3,5-triazine has a molecular weight of 679.94 g/mol, XLogP of 12.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,8,9,10-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-5-yl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 176817705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).