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

C39H23N3OS — CID 168748857

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

2-dibenzofuran-3-yl-4-phenyl-6-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazine (PubChem CID 168748857) has the molecular formula C39H23N3OS and a molecular weight of 592.77 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-4-phenyl-6-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-3-yl-4-phenyl-6-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazine
• PubChem CID: 168748857
• Molecular Formula: C39H23N3OS
• Molecular Weight: 592.77 g/mol
• Exact Mass: 592.23
• IUPAC Name: 2-dibenzofuran-3-yl-4-phenyl-6-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazine
• SMILES: [2H]c1c([2H])c(-c2c([2H])c([2H])c([2H])c3c2sc2c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1-c1nc(-c2ccccc2)nc(-c2ccc3c(c2)oc2ccccc23)n1
• InChI: InChI=1S/C39H23N3OS/c1-2-9-25(10-3-1)37-40-38(42-39(41-37)27-21-22-30-29-11-4-6-15-33(29)43-34(30)23-27)26-19-17-24(18-20-26)28-13-8-14-32-31-12-5-7-16-35(31)44-36(28)32/h1-23H/i5D,7D,8D,12D,13D,14D,16D,17D,18D,19D,20D
• InChIKey: JNHNINYHKLJNNZ-RJLHPRFFSA-N
• XLogP: 10.81
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.77
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-dibenzofuran-3-yl-4-phenyl-6-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazine (CID 168748857) is 2-dibenzofuran-3-yl-4-phenyl-6-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzofuran-3-yl-4-phenyl-6-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazine is [2H]c1c([2H])c(-c2c([2H])c([2H])c([2H])c3c2sc2c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1-c1nc(-c2ccccc2)nc(-c2ccc3c(c2)oc2ccccc23)n1.

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

The InChIKey is JNHNINYHKLJNNZ-RJLHPRFFSA-N. The full InChI is InChI=1S/C39H23N3OS/c1-2-9-25(10-3-1)37-40-38(42-39(41-37)27-21-22-30-29-11-4-6-15-33(29)43-34(30)23-27)26-19-17-24(18-20-26)28-13-8-14-32-31-12-5-7-16-35(31)44-36(28)32/h1-23H/i5D,7D,8D,12D,13D,14D,16D,17D,18D,19D,20D.

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

2-dibenzofuran-3-yl-4-phenyl-6-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazine has a molecular weight of 592.77 g/mol, XLogP of 10.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-3-yl-4-phenyl-6-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 168748857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).