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

C47H29N3O — CID 176616683

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

2-(2,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)-4-naphthalen-2-yl-6-[3-naphthalen-2-yl-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine (PubChem CID 176616683) has the molecular formula C47H29N3O and a molecular weight of 662.84 g/mol. Its IUPAC name is 2-(2,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)-4-naphthalen-2-yl-6-[3-naphthalen-2-yl-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(2,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)-4-naphthalen-2-yl-6-[3-naphthalen-2-yl-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
• PubChem CID: 176616683
• Molecular Formula: C47H29N3O
• Molecular Weight: 662.84 g/mol
• Exact Mass: 662.30
• IUPAC Name: 2-(2,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)-4-naphthalen-2-yl-6-[3-naphthalen-2-yl-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
• SMILES: [2H]c1cc([2H])c2oc3c([2H])c([2H])c([2H])c([2H])c3c2c1-c1nc(-c2ccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(-c3ccc4ccccc4c3)c2)nc(-c2ccc3ccccc3c2)n1
• InChI: InChI=1S/C47H29N3O/c1-2-13-32(14-3-1)38-26-25-37(29-41(38)35-23-21-30-11-4-6-15-33(30)27-35)46-48-45(36-24-22-31-12-5-7-16-34(31)28-36)49-47(50-46)40-18-10-20-43-44(40)39-17-8-9-19-42(39)51-43/h1-29H/i1D,2D,3D,8D,9D,13D,14D,17D,18D,19D,20D
• InChIKey: NGPMWOCRRYEXTG-UPVXUTQLSA-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	662.84
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)-4-naphthalen-2-yl-6-[3-naphthalen-2-yl-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-(2,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)-4-naphthalen-2-yl-6-[3-naphthalen-2-yl-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine (CID 176616683) is 2-(2,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)-4-naphthalen-2-yl-6-[3-naphthalen-2-yl-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine.

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

The canonical SMILES for 2-(2,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)-4-naphthalen-2-yl-6-[3-naphthalen-2-yl-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine is [2H]c1cc([2H])c2oc3c([2H])c([2H])c([2H])c([2H])c3c2c1-c1nc(-c2ccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(-c3ccc4ccccc4c3)c2)nc(-c2ccc3ccccc3c2)n1.

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

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

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

2-(2,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)-4-naphthalen-2-yl-6-[3-naphthalen-2-yl-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine has a molecular weight of 662.84 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-(2,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)-4-naphthalen-2-yl-6-[3-naphthalen-2-yl-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 176616683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).