2-dibenzofuran-1-yl-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine

C47H29N3O — CID 169053903

About 2-dibenzofuran-1-yl-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine

2-dibenzofuran-1-yl-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine (PubChem CID 169053903) has the molecular formula C47H29N3O and a molecular weight of 658.81 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-1-yl-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine
• PubChem CID: 169053903
• Molecular Formula: C47H29N3O
• Molecular Weight: 658.81 g/mol
• Exact Mass: 658.27
• IUPAC Name: 2-dibenzofuran-1-yl-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c(-c3nc(-c4cccc(-c5ccc(-c6ccc7ccccc7c6)cc5)c4)nc(-c4cccc5oc6ccccc6c45)n3)c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C47H29N3O/c1-3-11-34-27-37(25-23-30(34)9-1)33-21-19-32(20-22-33)36-13-7-14-38(28-36)45-48-46(39-26-24-31-10-2-4-12-35(31)29-39)50-47(49-45)41-16-8-18-43-44(41)40-15-5-6-17-42(40)51-43/h1-29H/i2D,4D,10D,12D,24D,26D,29D
• InChIKey: FVXSPEYROQPTSY-KPRODPHVSA-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	658.81
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-dibenzofuran-1-yl-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine (CID 169053903) is 2-dibenzofuran-1-yl-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzofuran-1-yl-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c([2H])c(-c3nc(-c4cccc(-c5ccc(-c6ccc7ccccc7c6)cc5)c4)nc(-c4cccc5oc6ccccc6c45)n3)c([2H])c([2H])c2c1[2H].

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

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

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

2-dibenzofuran-1-yl-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine has a molecular weight of 658.81 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-dibenzofuran-1-yl-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 169053903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).