2-(6-chloro-2,4,7,8-tetradeuteriodibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine

C33H18ClN3OS — CID 171587108

About 2-(6-chloro-2,4,7,8-tetradeuteriodibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine

2-(6-chloro-2,4,7,8-tetradeuteriodibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine (PubChem CID 171587108) has the molecular formula C33H18ClN3OS and a molecular weight of 549.10 g/mol. Its IUPAC name is 2-(6-chloro-2,4,7,8-tetradeuteriodibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(6-chloro-2,4,7,8-tetradeuteriodibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
• PubChem CID: 171587108
• Molecular Formula: C33H18ClN3OS
• Molecular Weight: 549.10 g/mol
• Exact Mass: 548.14
• IUPAC Name: 2-(6-chloro-2,4,7,8-tetradeuteriodibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
• SMILES: [2H]c1cc2c(oc3c([2H])cc([2H])c(-c4nc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])nc(-c5cccc6sc7ccccc7c56)n4)c32)c(Cl)c1[2H]
• InChI: InChI=1S/C33H18ClN3OS/c34-24-15-6-12-21-28-22(13-7-16-25(28)38-30(21)24)32-35-31(19-9-2-1-3-10-19)36-33(37-32)23-14-8-18-27-29(23)20-11-4-5-17-26(20)39-27/h1-18H/i1D,2D,3D,6D,9D,10D,13D,15D,16D
• InChIKey: YDCYMESQLWGDMM-BVXDZVCYSA-N
• XLogP: 9.79
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.10
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2,4,7,8-tetradeuteriodibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?

The IUPAC name of 2-(6-chloro-2,4,7,8-tetradeuteriodibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine (CID 171587108) is 2-(6-chloro-2,4,7,8-tetradeuteriodibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(6-chloro-2,4,7,8-tetradeuteriodibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?

The canonical SMILES for 2-(6-chloro-2,4,7,8-tetradeuteriodibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine is [2H]c1cc2c(oc3c([2H])cc([2H])c(-c4nc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])nc(-c5cccc6sc7ccccc7c56)n4)c32)c(Cl)c1[2H].

What is the InChIKey of 2-(6-chloro-2,4,7,8-tetradeuteriodibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?

The InChIKey is YDCYMESQLWGDMM-BVXDZVCYSA-N. The full InChI is InChI=1S/C33H18ClN3OS/c34-24-15-6-12-21-28-22(13-7-16-25(28)38-30(21)24)32-35-31(19-9-2-1-3-10-19)36-33(37-32)23-14-8-18-27-29(23)20-11-4-5-17-26(20)39-27/h1-18H/i1D,2D,3D,6D,9D,10D,13D,15D,16D.

What are the key properties of 2-(6-chloro-2,4,7,8-tetradeuteriodibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?

2-(6-chloro-2,4,7,8-tetradeuteriodibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine has a molecular weight of 549.10 g/mol, XLogP of 9.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-chloro-2,4,7,8-tetradeuteriodibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine is sourced from PubChem (CID 171587108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).