2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazine

C45H27N3OS — CID 171402502

About 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazine

2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazine (PubChem CID 171402502) has the molecular formula C45H27N3OS and a molecular weight of 684.96 g/mol. Its IUPAC name is 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazine
• PubChem CID: 171402502
• Molecular Formula: C45H27N3OS
• Molecular Weight: 684.96 g/mol
• Exact Mass: 684.36
• IUPAC Name: 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c(-c4c([2H])c([2H])c5c(oc6c([2H])c([2H])c([2H])c([2H])c65)c4[2H])c([2H])c(-c4c([2H])c([2H])c([2H])c5c4sc4c([2H])c([2H])c([2H])c([2H])c45)c3[2H])n2)c([2H])c1[2H]
• InChI: InChI=1S/C45H27N3OS/c1-3-12-28(13-4-1)43-46-44(29-14-5-2-6-15-29)48-45(47-43)33-25-31(30-22-23-36-35-16-7-9-20-39(35)49-40(36)27-30)24-32(26-33)34-18-11-19-38-37-17-8-10-21-41(37)50-42(34)38/h1-27H/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
• InChIKey: ZEGLWASXWZWTOJ-IDUFECFKSA-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	684.96
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazine (CID 171402502) is 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazine.

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

The canonical SMILES for 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c(-c4c([2H])c([2H])c5c(oc6c([2H])c([2H])c([2H])c([2H])c65)c4[2H])c([2H])c(-c4c([2H])c([2H])c([2H])c5c4sc4c([2H])c([2H])c([2H])c([2H])c45)c3[2H])n2)c([2H])c1[2H].

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

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

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

2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazine has a molecular weight of 684.96 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 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 171402502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).