2-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-4-[1,2,4,6,9-pentadeuterio-7-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)dibenzothiophen-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine

C43H25N3OS — CID 171597032

About 2-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-4-[1,2,4,6,9-pentadeuterio-7-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)dibenzothiophen-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine

2-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-4-[1,2,4,6,9-pentadeuterio-7-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)dibenzothiophen-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine (PubChem CID 171597032) has the molecular formula C43H25N3OS and a molecular weight of 655.91 g/mol. Its IUPAC name is 2-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-4-[1,2,4,6,9-pentadeuterio-7-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)dibenzothiophen-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-4-[1,2,4,6,9-pentadeuterio-7-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)dibenzothiophen-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
• PubChem CID: 171597032
• Molecular Formula: C43H25N3OS
• Molecular Weight: 655.91 g/mol
• Exact Mass: 655.32
• IUPAC Name: 2-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-4-[1,2,4,6,9-pentadeuterio-7-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)dibenzothiophen-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c4c(oc5c([2H])c([2H])c([2H])c([2H])c54)c3[2H])nc(-c3c([2H])c([2H])c4c(sc5c([2H])c(-c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c67)cc([2H])c54)c3[2H])n2)c([2H])c1[2H]
• InChI: InChI=1S/C43H25N3OS/c1-2-10-27(11-3-1)41-44-42(29-18-20-34-33-14-6-7-16-37(33)47-38(34)23-29)46-43(45-41)30-19-22-36-35-21-17-28(24-39(35)48-40(36)25-30)32-15-8-12-26-9-4-5-13-31(26)32/h1-25H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,18D,19D,20D,21D,22D,23D,24D,25D
• InChIKey: ZDVWNESTFVQMAV-BFEBMJTFSA-N
• XLogP: 11.96
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.91
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-4-[1,2,4,6,9-pentadeuterio-7-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)dibenzothiophen-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?

The IUPAC name of 2-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-4-[1,2,4,6,9-pentadeuterio-7-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)dibenzothiophen-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine (CID 171597032) is 2-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-4-[1,2,4,6,9-pentadeuterio-7-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)dibenzothiophen-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-4-[1,2,4,6,9-pentadeuterio-7-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)dibenzothiophen-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?

The canonical SMILES for 2-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-4-[1,2,4,6,9-pentadeuterio-7-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)dibenzothiophen-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c4c(oc5c([2H])c([2H])c([2H])c([2H])c54)c3[2H])nc(-c3c([2H])c([2H])c4c(sc5c([2H])c(-c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c67)cc([2H])c54)c3[2H])n2)c([2H])c1[2H].

What is the InChIKey of 2-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-4-[1,2,4,6,9-pentadeuterio-7-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)dibenzothiophen-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?

The InChIKey is ZDVWNESTFVQMAV-BFEBMJTFSA-N. The full InChI is InChI=1S/C43H25N3OS/c1-2-10-27(11-3-1)41-44-42(29-18-20-34-33-14-6-7-16-37(33)47-38(34)23-29)46-43(45-41)30-19-22-36-35-21-17-28(24-39(35)48-40(36)25-30)32-15-8-12-26-9-4-5-13-31(26)32/h1-25H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,18D,19D,20D,21D,22D,23D,24D,25D.

What are the key properties of 2-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-4-[1,2,4,6,9-pentadeuterio-7-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)dibenzothiophen-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?

2-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-4-[1,2,4,6,9-pentadeuterio-7-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)dibenzothiophen-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine has a molecular weight of 655.91 g/mol, XLogP of 11.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-4-[1,2,4,6,9-pentadeuterio-7-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)dibenzothiophen-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine is sourced from PubChem (CID 171597032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).