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

C57H36N4O — CID 162780284

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

9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzofuran-2-yl]carbazole (PubChem CID 162780284) has the molecular formula C57H36N4O and a molecular weight of 797.97 g/mol. Its IUPAC name is 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzofuran-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzofuran-2-yl]carbazole
• PubChem CID: 162780284
• Molecular Formula: C57H36N4O
• Molecular Weight: 797.97 g/mol
• Exact Mass: 797.32
• IUPAC Name: 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzofuran-2-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3oc3c(-c5cccc(-c6ccccc6)c5)cccc34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C57H36N4O/c1-4-16-37(17-5-1)39-30-32-41(33-31-39)56-58-55(40-20-8-3-9-21-40)59-57(60-56)50-36-44(61-51-28-12-10-24-46(51)47-25-11-13-29-52(47)61)35-49-48-27-15-26-45(53(48)62-54(49)50)43-23-14-22-42(34-43)38-18-6-2-7-19-38/h1-36H/i3D,8D,9D,20D,21D
• InChIKey: XBOSJYDRBWSWSH-YBWSHAMKSA-N
• XLogP: 14.87
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.97
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzofuran-2-yl]carbazole (CID 162780284) is 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzofuran-2-yl]carbazole.

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

The canonical SMILES for 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzofuran-2-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3oc3c(-c5cccc(-c6ccccc6)c5)cccc34)n2)c([2H])c1[2H].

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

The InChIKey is XBOSJYDRBWSWSH-YBWSHAMKSA-N. The full InChI is InChI=1S/C57H36N4O/c1-4-16-37(17-5-1)39-30-32-41(33-31-39)56-58-55(40-20-8-3-9-21-40)59-57(60-56)50-36-44(61-51-28-12-10-24-46(51)47-25-11-13-29-52(47)61)35-49-48-27-15-26-45(53(48)62-54(49)50)43-23-14-22-42(34-43)38-18-6-2-7-19-38/h1-36H/i3D,8D,9D,20D,21D.

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

9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzofuran-2-yl]carbazole has a molecular weight of 797.97 g/mol, XLogP of 14.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzofuran-2-yl]carbazole is sourced from PubChem (CID 162780284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).