2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,6,7,8-pentadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine

C47H29N3O — CID 177119464

About 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,6,7,8-pentadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine

2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,6,7,8-pentadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine (PubChem CID 177119464) has the molecular formula C47H29N3O and a molecular weight of 679.94 g/mol. Its IUPAC name is 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,6,7,8-pentadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,6,7,8-pentadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
• PubChem CID: 177119464
• Molecular Formula: C47H29N3O
• Molecular Weight: 679.94 g/mol
• Exact Mass: 679.41
• IUPAC Name: 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,6,7,8-pentadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
• SMILES: [2H]c1cc2c(-c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c3[2H])c([2H])c([2H])c(-c3nc(-c4c([2H])c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4[2H])nc(-c4c([2H])c([2H])c([2H])c5oc6c([2H])c([2H])c([2H])c([2H])c6c45)n3)c2c([2H])c1[2H]
• InChI: InChI=1S/C47H29N3O/c1-2-12-30(13-3-1)33-16-10-17-35(29-33)45-48-46(50-47(49-45)41-21-11-23-43-44(41)40-20-8-9-22-42(40)51-43)39-27-26-36(37-18-6-7-19-38(37)39)34-25-24-31-14-4-5-15-32(31)28-34/h1-29H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D
• InChIKey: WFJUTUYFOBWUJK-GUHAFADJSA-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-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,6,7,8-pentadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,6,7,8-pentadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine (CID 177119464) is 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,6,7,8-pentadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,6,7,8-pentadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,6,7,8-pentadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine is [2H]c1cc2c(-c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c3[2H])c([2H])c([2H])c(-c3nc(-c4c([2H])c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4[2H])nc(-c4c([2H])c([2H])c([2H])c5oc6c([2H])c([2H])c([2H])c([2H])c6c45)n3)c2c([2H])c1[2H].

What is the InChIKey of 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,6,7,8-pentadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine?

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

What are the key properties of 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,6,7,8-pentadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine?

2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,6,7,8-pentadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)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-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,6,7,8-pentadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 177119464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).