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

C51H29N3O2S — CID 170514667

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

2-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-4-[1,2,4,6,7,9-hexadeuterio-8-[2,4,6,7,8,9-hexadeuterio-1-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]dibenzofuran-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine (PubChem CID 170514667) has the molecular formula C51H29N3O2S and a molecular weight of 777.06 g/mol. Its IUPAC name is 2-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-4-[1,2,4,6,7,9-hexadeuterio-8-[2,4,6,7,8,9-hexadeuterio-1-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]dibenzofuran-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-4-[1,2,4,6,7,9-hexadeuterio-8-[2,4,6,7,8,9-hexadeuterio-1-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]dibenzofuran-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
• PubChem CID: 170514667
• Molecular Formula: C51H29N3O2S
• Molecular Weight: 777.06 g/mol
• Exact Mass: 776.38
• IUPAC Name: 2-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-4-[1,2,4,6,7,9-hexadeuterio-8-[2,4,6,7,8,9-hexadeuterio-1-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]dibenzofuran-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(-c6c([2H])c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c7c(oc8c([2H])c([2H])c([2H])c([2H])c87)c6[2H])c([2H])c54)c3[2H])nc(-c3c([2H])c([2H])c([2H])c4sc5c([2H])c([2H])c([2H])c([2H])c5c34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C51H29N3O2S/c1-3-12-30(13-4-1)39-27-34(29-44-47(39)36-16-7-9-19-41(36)56-44)32-23-25-42-40(26-32)35-24-22-33(28-43(35)55-42)50-52-49(31-14-5-2-6-15-31)53-51(54-50)38-18-11-21-46-48(38)37-17-8-10-20-45(37)57-46/h1-29H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D
• InChIKey: PHCRPDLSRUPQOW-UPNHRCBVSA-N
• XLogP: 14.37
• TPSA: 64.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.06
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-4-[1,2,4,6,7,9-hexadeuterio-8-[2,4,6,7,8,9-hexadeuterio-1-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]dibenzofuran-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine (CID 170514667) is 2-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-4-[1,2,4,6,7,9-hexadeuterio-8-[2,4,6,7,8,9-hexadeuterio-1-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]dibenzofuran-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-4-[1,2,4,6,7,9-hexadeuterio-8-[2,4,6,7,8,9-hexadeuterio-1-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]dibenzofuran-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(-c6c([2H])c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c7c(oc8c([2H])c([2H])c([2H])c([2H])c87)c6[2H])c([2H])c54)c3[2H])nc(-c3c([2H])c([2H])c([2H])c4sc5c([2H])c([2H])c([2H])c([2H])c5c34)n2)c([2H])c1[2H].

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

The InChIKey is PHCRPDLSRUPQOW-UPNHRCBVSA-N. The full InChI is InChI=1S/C51H29N3O2S/c1-3-12-30(13-4-1)39-27-34(29-44-47(39)36-16-7-9-19-41(36)56-44)32-23-25-42-40(26-32)35-24-22-33(28-43(35)55-42)50-52-49(31-14-5-2-6-15-31)53-51(54-50)38-18-11-21-46-48(38)37-17-8-10-20-45(37)57-46/h1-29H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D.

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

2-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-4-[1,2,4,6,7,9-hexadeuterio-8-[2,4,6,7,8,9-hexadeuterio-1-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]dibenzofuran-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine has a molecular weight of 777.06 g/mol, XLogP of 14.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-4-[1,2,4,6,7,9-hexadeuterio-8-[2,4,6,7,8,9-hexadeuterio-1-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]dibenzofuran-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine is sourced from PubChem (CID 170514667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).