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

C45H27N3OS — CID 168769947

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

2-(6-dibenzothiophen-4-yldibenzofuran-4-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 168769947) has the molecular formula C45H27N3OS and a molecular weight of 662.83 g/mol. Its IUPAC name is 2-(6-dibenzothiophen-4-yldibenzofuran-4-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(6-dibenzothiophen-4-yldibenzofuran-4-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 168769947
• Molecular Formula: C45H27N3OS
• Molecular Weight: 662.83 g/mol
• Exact Mass: 662.22
• IUPAC Name: 2-(6-dibenzothiophen-4-yldibenzofuran-4-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4oc4c(-c6cccc7c6sc6ccccc67)cccc45)n3)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C45H27N3OS/c1-3-12-28(13-4-1)29-24-26-31(27-25-29)44-46-43(30-14-5-2-6-15-30)47-45(48-44)38-22-10-18-34-33-17-9-19-35(40(33)49-41(34)38)37-21-11-20-36-32-16-7-8-23-39(32)50-42(36)37/h1-27H/i1D,3D,4D,12D,13D
• InChIKey: OPCQVZHFHDXJJH-ZILYGSRPSA-N
• XLogP: 12.47
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.83
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(6-dibenzothiophen-4-yldibenzofuran-4-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine (CID 168769947) is 2-(6-dibenzothiophen-4-yldibenzofuran-4-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-(6-dibenzothiophen-4-yldibenzofuran-4-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4oc4c(-c6cccc7c6sc6ccccc67)cccc45)n3)cc2)c([2H])c1[2H].

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

The InChIKey is OPCQVZHFHDXJJH-ZILYGSRPSA-N. The full InChI is InChI=1S/C45H27N3OS/c1-3-12-28(13-4-1)29-24-26-31(27-25-29)44-46-43(30-14-5-2-6-15-30)47-45(48-44)38-22-10-18-34-33-17-9-19-35(40(33)49-41(34)38)37-21-11-20-36-32-16-7-8-23-39(32)50-42(36)37/h1-27H/i1D,3D,4D,12D,13D.

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

2-(6-dibenzothiophen-4-yldibenzofuran-4-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 662.83 g/mol, XLogP of 12.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-dibenzothiophen-4-yldibenzofuran-4-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 168769947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).