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

C51H31N3OS — CID 153494890

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

2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 153494890) has the molecular formula C51H31N3OS and a molecular weight of 738.93 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 153494890
• Molecular Formula: C51H31N3OS
• Molecular Weight: 738.93 g/mol
• Exact Mass: 738.25
• IUPAC Name: 2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc3c2sc2c(-c4cccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc7c(c6)oc6ccccc67)n5)c4)cccc23)c([2H])c1[2H]
• InChI: InChI=1S/C51H31N3OS/c1-3-12-32(13-4-1)33-24-26-35(27-25-33)49-52-50(54-51(53-49)38-28-29-42-41-18-7-8-23-45(41)55-46(42)31-38)37-17-9-16-36(30-37)40-20-11-22-44-43-21-10-19-39(47(43)56-48(40)44)34-14-5-2-6-15-34/h1-31H/i2D,5D,6D,14D,15D
• InChIKey: FTKMXBRTSQWSCT-HZYQAWBHSA-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-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine (CID 153494890) is 2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2cccc3c2sc2c(-c4cccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc7c(c6)oc6ccccc67)n5)c4)cccc23)c([2H])c1[2H].

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

The InChIKey is FTKMXBRTSQWSCT-HZYQAWBHSA-N. The full InChI is InChI=1S/C51H31N3OS/c1-3-12-32(13-4-1)33-24-26-35(27-25-33)49-52-50(54-51(53-49)38-28-29-42-41-18-7-8-23-45(41)55-46(42)31-38)37-17-9-16-36(30-37)40-20-11-22-44-43-21-10-19-39(47(43)56-48(40)44)34-14-5-2-6-15-34/h1-31H/i2D,5D,6D,14D,15D.

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

2-dibenzofuran-3-yl-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-(4-phenylphenyl)-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-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 153494890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).