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

C51H31N3OS — CID 177107221

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

2-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 177107221) has the molecular formula C51H31N3OS and a molecular weight of 744.96 g/mol. Its IUPAC name is 2-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 177107221
• Molecular Formula: C51H31N3OS
• Molecular Weight: 744.96 g/mol
• Exact Mass: 744.29
• IUPAC Name: 2-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3sc4c([2H])c(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccccc6-c6ccc7c(c6)oc6ccccc67)n5)c([2H])c([2H])c4c23)c([2H])c1[2H]
• InChI: InChI=1S/C51H31N3OS/c1-3-12-32(13-4-1)33-22-24-35(25-23-33)49-52-50(37-27-29-43-47(31-37)56-46-21-11-19-39(48(43)46)34-14-5-2-6-15-34)54-51(53-49)42-18-8-7-16-38(42)36-26-28-41-40-17-9-10-20-44(40)55-45(41)30-36/h1-31H/i2D,5D,6D,11D,14D,15D,19D,21D,27D,29D,31D
• InChIKey: DSMAWLTWRKMWJY-XFNDEQHRSA-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	744.96
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine (CID 177107221) is 2-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3sc4c([2H])c(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccccc6-c6ccc7c(c6)oc6ccccc67)n5)c([2H])c([2H])c4c23)c([2H])c1[2H].

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

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

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

2-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 744.96 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-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 177107221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).