3-[9-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-dibenzofuran-3-ylcarbazole

C51H30N4O2 — CID 169060653

About 3-[9-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-dibenzofuran-3-ylcarbazole

3-[9-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-dibenzofuran-3-ylcarbazole (PubChem CID 169060653) has the molecular formula C51H30N4O2 and a molecular weight of 740.89 g/mol. Its IUPAC name is 3-[9-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-dibenzofuran-3-ylcarbazole.

Molecular Properties

• Compound Name: 3-[9-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-dibenzofuran-3-ylcarbazole
• PubChem CID: 169060653
• Molecular Formula: C51H30N4O2
• Molecular Weight: 740.89 g/mol
• Exact Mass: 740.30
• IUPAC Name: 3-[9-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-dibenzofuran-3-ylcarbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3cccc4oc5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccc7c(c6)oc6ccccc67)cc5c34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C51H30N4O2/c1-3-12-31(13-4-1)49-52-50(32-14-5-2-6-15-32)54-51(53-49)39-18-11-21-46-48(39)41-29-34(23-27-45(41)56-46)33-22-26-43-40(28-33)36-16-7-9-19-42(36)55(43)35-24-25-38-37-17-8-10-20-44(37)57-47(38)30-35/h1-30H/i1D,2D,3D,4D,5D,6D,12D,13D,14D,15D
• InChIKey: DAYRWTYRFLODKQ-RXOJMXQBSA-N
• XLogP: 13.44
• TPSA: 69.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.89
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-dibenzofuran-3-ylcarbazole?

The IUPAC name of 3-[9-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-dibenzofuran-3-ylcarbazole (CID 169060653) is 3-[9-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-dibenzofuran-3-ylcarbazole.

What is the SMILES notation for 3-[9-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-dibenzofuran-3-ylcarbazole?

The canonical SMILES for 3-[9-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-dibenzofuran-3-ylcarbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3cccc4oc5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccc7c(c6)oc6ccccc67)cc5c34)n2)c([2H])c1[2H].

What is the InChIKey of 3-[9-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-dibenzofuran-3-ylcarbazole?

The InChIKey is DAYRWTYRFLODKQ-RXOJMXQBSA-N. The full InChI is InChI=1S/C51H30N4O2/c1-3-12-31(13-4-1)49-52-50(32-14-5-2-6-15-32)54-51(53-49)39-18-11-21-46-48(39)41-29-34(23-27-45(41)56-46)33-22-26-43-40(28-33)36-16-7-9-19-42(36)55(43)35-24-25-38-37-17-8-10-20-44(37)57-47(38)30-35/h1-30H/i1D,2D,3D,4D,5D,6D,12D,13D,14D,15D.

What are the key properties of 3-[9-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-dibenzofuran-3-ylcarbazole?

3-[9-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-dibenzofuran-3-ylcarbazole has a molecular weight of 740.89 g/mol, XLogP of 13.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-dibenzofuran-3-ylcarbazole is sourced from PubChem (CID 169060653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).