9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole

C57H36N4S — CID 162780319

About 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole

9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole (PubChem CID 162780319) has the molecular formula C57H36N4S and a molecular weight of 814.04 g/mol. Its IUPAC name is 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole
• PubChem CID: 162780319
• Molecular Formula: C57H36N4S
• Molecular Weight: 814.04 g/mol
• Exact Mass: 813.30
• IUPAC Name: 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3sc3ccc(-c5ccc(-c6ccccc6)cc5)cc34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C57H36N4S/c1-4-16-37(17-5-1)38-28-30-39(31-29-38)42-32-33-53-48(34-42)49-35-43(61-51-26-14-12-23-45(51)46-24-13-15-27-52(46)61)36-50(54(49)62-53)57-59-55(41-20-8-3-9-21-41)58-56(60-57)47-25-11-10-22-44(47)40-18-6-2-7-19-40/h1-36H/i3D,8D,9D,20D,21D
• InChIKey: QFKFEJCFAVEYCY-YBWSHAMKSA-N
• XLogP: 15.34
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.04
LogP ≤ 5	15.34
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-(2-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole?

The IUPAC name of 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole (CID 162780319) is 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole.

What is the SMILES notation for 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole?

The canonical SMILES for 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3sc3ccc(-c5ccc(-c6ccccc6)cc5)cc34)n2)c([2H])c1[2H].

What is the InChIKey of 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole?

The InChIKey is QFKFEJCFAVEYCY-YBWSHAMKSA-N. The full InChI is InChI=1S/C57H36N4S/c1-4-16-37(17-5-1)38-28-30-39(31-29-38)42-32-33-53-48(34-42)49-35-43(61-51-26-14-12-23-45(51)46-24-13-15-27-52(46)61)36-50(54(49)62-53)57-59-55(41-20-8-3-9-21-41)58-56(60-57)47-25-11-10-22-44(47)40-18-6-2-7-19-40/h1-36H/i3D,8D,9D,20D,21D.

What are the key properties of 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole?

9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole has a molecular weight of 814.04 g/mol, XLogP of 15.34, 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-(2-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole is sourced from PubChem (CID 162780319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).