2-(2,3,4,5,6-pentadeuteriophenyl)-4-(6-phenylnaphthalen-2-yl)-6-(2,4,7,8-tetradeuterio-6-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine

C47H29N3O — CID 170927066

About 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(6-phenylnaphthalen-2-yl)-6-(2,4,7,8-tetradeuterio-6-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine

2-(2,3,4,5,6-pentadeuteriophenyl)-4-(6-phenylnaphthalen-2-yl)-6-(2,4,7,8-tetradeuterio-6-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine (PubChem CID 170927066) has the molecular formula C47H29N3O and a molecular weight of 660.82 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(6-phenylnaphthalen-2-yl)-6-(2,4,7,8-tetradeuterio-6-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(6-phenylnaphthalen-2-yl)-6-(2,4,7,8-tetradeuterio-6-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine
• PubChem CID: 170927066
• Molecular Formula: C47H29N3O
• Molecular Weight: 660.82 g/mol
• Exact Mass: 660.29
• IUPAC Name: 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(6-phenylnaphthalen-2-yl)-6-(2,4,7,8-tetradeuterio-6-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine
• SMILES: [2H]c1cc2c(oc3c([2H])cc([2H])c(-c4nc(-c5ccc6cc(-c7ccccc7)ccc6c5)nc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])n4)c32)c(-c2ccc3ccccc3c2)c1[2H]
• InChI: InChI=1S/C47H29N3O/c1-3-11-30(12-4-1)34-22-23-36-29-38(26-24-35(36)27-34)46-48-45(32-14-5-2-6-15-32)49-47(50-46)41-19-10-20-42-43(41)40-18-9-17-39(44(40)51-42)37-25-21-31-13-7-8-16-33(31)28-37/h1-29H/i2D,5D,6D,9D,14D,15D,17D,19D,20D
• InChIKey: MZCZTFLBABXEGW-HSSQLLEESA-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	660.82
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(6-phenylnaphthalen-2-yl)-6-(2,4,7,8-tetradeuterio-6-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine?

The IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(6-phenylnaphthalen-2-yl)-6-(2,4,7,8-tetradeuterio-6-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine (CID 170927066) is 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(6-phenylnaphthalen-2-yl)-6-(2,4,7,8-tetradeuterio-6-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine.

What is the SMILES notation for 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(6-phenylnaphthalen-2-yl)-6-(2,4,7,8-tetradeuterio-6-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine?

The canonical SMILES for 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(6-phenylnaphthalen-2-yl)-6-(2,4,7,8-tetradeuterio-6-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine is [2H]c1cc2c(oc3c([2H])cc([2H])c(-c4nc(-c5ccc6cc(-c7ccccc7)ccc6c5)nc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])n4)c32)c(-c2ccc3ccccc3c2)c1[2H].

What is the InChIKey of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(6-phenylnaphthalen-2-yl)-6-(2,4,7,8-tetradeuterio-6-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine?

The InChIKey is MZCZTFLBABXEGW-HSSQLLEESA-N. The full InChI is InChI=1S/C47H29N3O/c1-3-11-30(12-4-1)34-22-23-36-29-38(26-24-35(36)27-34)46-48-45(32-14-5-2-6-15-32)49-47(50-46)41-19-10-20-42-43(41)40-18-9-17-39(44(40)51-42)37-25-21-31-13-7-8-16-33(31)28-37/h1-29H/i2D,5D,6D,9D,14D,15D,17D,19D,20D.

What are the key properties of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(6-phenylnaphthalen-2-yl)-6-(2,4,7,8-tetradeuterio-6-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine?

2-(2,3,4,5,6-pentadeuteriophenyl)-4-(6-phenylnaphthalen-2-yl)-6-(2,4,7,8-tetradeuterio-6-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine has a molecular weight of 660.82 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-(2,3,4,5,6-pentadeuteriophenyl)-4-(6-phenylnaphthalen-2-yl)-6-(2,4,7,8-tetradeuterio-6-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine is sourced from PubChem (CID 170927066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).