2-(4-dibenzothiophen-2-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine

C58H37N3S — CID 166024950

About 2-(4-dibenzothiophen-2-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine

2-(4-dibenzothiophen-2-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine (PubChem CID 166024950) has the molecular formula C58H37N3S and a molecular weight of 817.08 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-2-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(4-dibenzothiophen-2-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
• PubChem CID: 166024950
• Molecular Formula: C58H37N3S
• Molecular Weight: 817.08 g/mol
• Exact Mass: 816.33
• IUPAC Name: 2-(4-dibenzothiophen-2-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3nc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)nc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)n3)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C58H37N3S/c1-4-15-38(16-5-1)39-27-31-41(32-28-39)55-59-56(42-33-29-40(30-34-42)43-35-36-53-49(37-43)46-21-11-13-26-52(46)62-53)61-57(60-55)48-23-14-25-51-54(48)47-22-10-12-24-50(47)58(51,44-17-6-2-7-18-44)45-19-8-3-9-20-45/h1-37H/i1D,4D,5D,15D,16D,27D,28D,31D,32D
• InChIKey: WXHXSQLMUAEHRH-MUVXGNGJSA-N
• XLogP: 14.94
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.08
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzothiophen-2-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-(4-dibenzothiophen-2-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine (CID 166024950) is 2-(4-dibenzothiophen-2-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-(4-dibenzothiophen-2-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-(4-dibenzothiophen-2-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3nc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)nc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)n3)c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 2-(4-dibenzothiophen-2-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine?

The InChIKey is WXHXSQLMUAEHRH-MUVXGNGJSA-N. The full InChI is InChI=1S/C58H37N3S/c1-4-15-38(16-5-1)39-27-31-41(32-28-39)55-59-56(42-33-29-40(30-34-42)43-35-36-53-49(37-43)46-21-11-13-26-52(46)62-53)61-57(60-55)48-23-14-25-51-54(48)47-22-10-12-24-50(47)58(51,44-17-6-2-7-18-44)45-19-8-3-9-20-45/h1-37H/i1D,4D,5D,15D,16D,27D,28D,31D,32D.

What are the key properties of 2-(4-dibenzothiophen-2-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine?

2-(4-dibenzothiophen-2-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine has a molecular weight of 817.08 g/mol, XLogP of 14.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-dibenzothiophen-2-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 166024950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).