2-dibenzofuran-3-yl-4-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-3-phenylphenyl]-6-phenyl-1,3,5-triazine

C51H31N3OS — CID 153494950

About 2-dibenzofuran-3-yl-4-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-3-phenylphenyl]-6-phenyl-1,3,5-triazine

2-dibenzofuran-3-yl-4-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-3-phenylphenyl]-6-phenyl-1,3,5-triazine (PubChem CID 153494950) has the molecular formula C51H31N3OS and a molecular weight of 738.93 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-4-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-3-phenylphenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-3-yl-4-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-3-phenylphenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 153494950
• Molecular Formula: C51H31N3OS
• Molecular Weight: 738.93 g/mol
• Exact Mass: 738.25
• IUPAC Name: 2-dibenzofuran-3-yl-4-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-3-phenylphenyl]-6-phenyl-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc3c2sc2c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)oc6ccccc67)n5)cc4-c4ccccc4)cccc23)c([2H])c1[2H]
• InChI: InChI=1S/C51H31N3OS/c1-4-14-32(15-5-1)37-21-12-23-42-43-24-13-22-41(48(43)56-47(37)42)38-28-26-35(30-44(38)33-16-6-2-7-17-33)50-52-49(34-18-8-3-9-19-34)53-51(54-50)36-27-29-40-39-20-10-11-25-45(39)55-46(40)31-36/h1-31H/i1D,4D,5D,14D,15D
• InChIKey: OJMOTULMZQTKPA-KMIUACPRSA-N
• XLogP: 14.14
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.93
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-3-yl-4-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-3-phenylphenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-3-yl-4-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-3-phenylphenyl]-6-phenyl-1,3,5-triazine (CID 153494950) is 2-dibenzofuran-3-yl-4-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-3-phenylphenyl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-3-yl-4-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-3-phenylphenyl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-3-yl-4-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-3-phenylphenyl]-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2cccc3c2sc2c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)oc6ccccc67)n5)cc4-c4ccccc4)cccc23)c([2H])c1[2H].

What is the InChIKey of 2-dibenzofuran-3-yl-4-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-3-phenylphenyl]-6-phenyl-1,3,5-triazine?

The InChIKey is OJMOTULMZQTKPA-KMIUACPRSA-N. The full InChI is InChI=1S/C51H31N3OS/c1-4-14-32(15-5-1)37-21-12-23-42-43-24-13-22-41(48(43)56-47(37)42)38-28-26-35(30-44(38)33-16-6-2-7-17-33)50-52-49(34-18-8-3-9-19-34)53-51(54-50)36-27-29-40-39-20-10-11-25-45(39)55-46(40)31-36/h1-31H/i1D,4D,5D,14D,15D.

What are the key properties of 2-dibenzofuran-3-yl-4-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-3-phenylphenyl]-6-phenyl-1,3,5-triazine?

2-dibenzofuran-3-yl-4-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-3-phenylphenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 738.93 g/mol, XLogP of 14.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-3-yl-4-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-3-phenylphenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 153494950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).