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

C51H31N3O2 — CID 170514622

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

2-[1,2,4,7,8,9-hexadeuterio-6-(2-phenyldibenzofuran-4-yl)dibenzofuran-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 170514622) has the molecular formula C51H31N3O2 and a molecular weight of 723.86 g/mol. Its IUPAC name is 2-[1,2,4,7,8,9-hexadeuterio-6-(2-phenyldibenzofuran-4-yl)dibenzofuran-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[1,2,4,7,8,9-hexadeuterio-6-(2-phenyldibenzofuran-4-yl)dibenzofuran-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 170514622
• Molecular Formula: C51H31N3O2
• Molecular Weight: 723.86 g/mol
• Exact Mass: 723.28
• IUPAC Name: 2-[1,2,4,7,8,9-hexadeuterio-6-(2-phenyldibenzofuran-4-yl)dibenzofuran-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c([2H])c([2H])c32)c1-c1cc(-c2ccccc2)cc2c1oc1ccccc12
• InChI: InChI=1S/C51H31N3O2/c1-4-13-32(14-5-1)34-23-25-36(26-24-34)50-52-49(35-17-8-3-9-18-35)53-51(54-50)37-27-28-40-41-20-12-21-42(47(41)56-46(40)31-37)44-30-38(33-15-6-2-7-16-33)29-43-39-19-10-11-22-45(39)55-48(43)44/h1-31H/i12D,20D,21D,27D,28D,31D
• InChIKey: PBDHVKITVFQONK-UVJCQPGHSA-N
• XLogP: 13.67
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.86
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[1,2,4,7,8,9-hexadeuterio-6-(2-phenyldibenzofuran-4-yl)dibenzofuran-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (CID 170514622) is 2-[1,2,4,7,8,9-hexadeuterio-6-(2-phenyldibenzofuran-4-yl)dibenzofuran-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[1,2,4,7,8,9-hexadeuterio-6-(2-phenyldibenzofuran-4-yl)dibenzofuran-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c([2H])c([2H])c32)c1-c1cc(-c2ccccc2)cc2c1oc1ccccc12.

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

The InChIKey is PBDHVKITVFQONK-UVJCQPGHSA-N. The full InChI is InChI=1S/C51H31N3O2/c1-4-13-32(14-5-1)34-23-25-36(26-24-34)50-52-49(35-17-8-3-9-18-35)53-51(54-50)37-27-28-40-41-20-12-21-42(47(41)56-46(40)31-37)44-30-38(33-15-6-2-7-16-33)29-43-39-19-10-11-22-45(39)55-48(43)44/h1-31H/i12D,20D,21D,27D,28D,31D.

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

2-[1,2,4,7,8,9-hexadeuterio-6-(2-phenyldibenzofuran-4-yl)dibenzofuran-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 723.86 g/mol, XLogP of 13.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,2,4,7,8,9-hexadeuterio-6-(2-phenyldibenzofuran-4-yl)dibenzofuran-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 170514622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).