2-(2,3,4,6,7,9-hexadeuterio-8-phenyldibenzofuran-1-yl)-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine

C49H31N3O — CID 169053936

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

2-(2,3,4,6,7,9-hexadeuterio-8-phenyldibenzofuran-1-yl)-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 169053936) has the molecular formula C49H31N3O and a molecular weight of 683.84 g/mol. Its IUPAC name is 2-(2,3,4,6,7,9-hexadeuterio-8-phenyldibenzofuran-1-yl)-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(2,3,4,6,7,9-hexadeuterio-8-phenyldibenzofuran-1-yl)-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 169053936
• Molecular Formula: C49H31N3O
• Molecular Weight: 683.84 g/mol
• Exact Mass: 683.28
• IUPAC Name: 2-(2,3,4,6,7,9-hexadeuterio-8-phenyldibenzofuran-1-yl)-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
• SMILES: [2H]c1c(-c2ccccc2)c([2H])c2c(oc3c([2H])c([2H])c([2H])c(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccc(-c7ccc8ccccc8c7)cc6)c5)n4)c32)c1[2H]
• InChI: InChI=1S/C49H31N3O/c1-3-11-32(12-4-1)40-27-28-44-43(31-40)46-42(19-10-20-45(46)53-44)49-51-47(36-14-5-2-6-15-36)50-48(52-49)41-18-9-17-38(30-41)34-21-23-35(24-22-34)39-26-25-33-13-7-8-16-37(33)29-39/h1-31H/i10D,19D,20D,27D,28D,31D
• InChIKey: GPRRTWHGPGYOQX-DDYBIDMPSA-N
• XLogP: 12.93
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.84
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-(2,3,4,6,7,9-hexadeuterio-8-phenyldibenzofuran-1-yl)-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine (CID 169053936) is 2-(2,3,4,6,7,9-hexadeuterio-8-phenyldibenzofuran-1-yl)-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-(2,3,4,6,7,9-hexadeuterio-8-phenyldibenzofuran-1-yl)-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine is [2H]c1c(-c2ccccc2)c([2H])c2c(oc3c([2H])c([2H])c([2H])c(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccc(-c7ccc8ccccc8c7)cc6)c5)n4)c32)c1[2H].

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

The InChIKey is GPRRTWHGPGYOQX-DDYBIDMPSA-N. The full InChI is InChI=1S/C49H31N3O/c1-3-11-32(12-4-1)40-27-28-44-43(31-40)46-42(19-10-20-45(46)53-44)49-51-47(36-14-5-2-6-15-36)50-48(52-49)41-18-9-17-38(30-41)34-21-23-35(24-22-34)39-26-25-33-13-7-8-16-37(33)29-39/h1-31H/i10D,19D,20D,27D,28D,31D.

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

2-(2,3,4,6,7,9-hexadeuterio-8-phenyldibenzofuran-1-yl)-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 683.84 g/mol, XLogP of 12.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3,4,6,7,9-hexadeuterio-8-phenyldibenzofuran-1-yl)-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 169053936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).