9-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-dibenzofuran-4-ylphenyl]-1,3,4,5,6,8-hexadeuteriocarbazole

C45H28N4O — CID 172525899

About 9-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-dibenzofuran-4-ylphenyl]-1,3,4,5,6,8-hexadeuteriocarbazole

9-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-dibenzofuran-4-ylphenyl]-1,3,4,5,6,8-hexadeuteriocarbazole (PubChem CID 172525899) has the molecular formula C45H28N4O and a molecular weight of 656.84 g/mol. Its IUPAC name is 9-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-dibenzofuran-4-ylphenyl]-1,3,4,5,6,8-hexadeuteriocarbazole.

Molecular Properties

• Compound Name: 9-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-dibenzofuran-4-ylphenyl]-1,3,4,5,6,8-hexadeuteriocarbazole
• PubChem CID: 172525899
• Molecular Formula: C45H28N4O
• Molecular Weight: 656.84 g/mol
• Exact Mass: 656.33
• IUPAC Name: 9-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-dibenzofuran-4-ylphenyl]-1,3,4,5,6,8-hexadeuteriocarbazole
• SMILES: [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])cc([2H])c1n2-c1ccc(-c2cccc3c2oc2ccccc23)cc1-c1nc(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])nc(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])n1
• InChI: InChI=1S/C45H28N4O/c1-3-14-29(15-4-1)43-46-44(30-16-5-2-6-17-30)48-45(47-43)37-28-31(32-21-13-22-36-35-20-9-12-25-41(35)50-42(32)36)26-27-40(37)49-38-23-10-7-18-33(38)34-19-8-11-24-39(34)49/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,14D,15D,16D,17D,18D,19D,23D,24D
• InChIKey: SLPDLKZMGKVTBX-FIPSLRNASA-N
• XLogP: 11.54
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.84
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-dibenzofuran-4-ylphenyl]-1,3,4,5,6,8-hexadeuteriocarbazole?

The IUPAC name of 9-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-dibenzofuran-4-ylphenyl]-1,3,4,5,6,8-hexadeuteriocarbazole (CID 172525899) is 9-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-dibenzofuran-4-ylphenyl]-1,3,4,5,6,8-hexadeuteriocarbazole.

What is the SMILES notation for 9-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-dibenzofuran-4-ylphenyl]-1,3,4,5,6,8-hexadeuteriocarbazole?

The canonical SMILES for 9-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-dibenzofuran-4-ylphenyl]-1,3,4,5,6,8-hexadeuteriocarbazole is [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])cc([2H])c1n2-c1ccc(-c2cccc3c2oc2ccccc23)cc1-c1nc(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])nc(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])n1.

What is the InChIKey of 9-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-dibenzofuran-4-ylphenyl]-1,3,4,5,6,8-hexadeuteriocarbazole?

The InChIKey is SLPDLKZMGKVTBX-FIPSLRNASA-N. The full InChI is InChI=1S/C45H28N4O/c1-3-14-29(15-4-1)43-46-44(30-16-5-2-6-17-30)48-45(47-43)37-28-31(32-21-13-22-36-35-20-9-12-25-41(35)50-42(32)36)26-27-40(37)49-38-23-10-7-18-33(38)34-19-8-11-24-39(34)49/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,14D,15D,16D,17D,18D,19D,23D,24D.

What are the key properties of 9-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-dibenzofuran-4-ylphenyl]-1,3,4,5,6,8-hexadeuteriocarbazole?

9-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-dibenzofuran-4-ylphenyl]-1,3,4,5,6,8-hexadeuteriocarbazole has a molecular weight of 656.84 g/mol, XLogP of 11.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-dibenzofuran-4-ylphenyl]-1,3,4,5,6,8-hexadeuteriocarbazole is sourced from PubChem (CID 172525899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).