9-[9-phenyl-4-[4-phenyl-6-(2,3,5,6-tetradeuterio-4-dibenzofuran-4-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole

C57H34N4OS — CID 162780535

About 9-[9-phenyl-4-[4-phenyl-6-(2,3,5,6-tetradeuterio-4-dibenzofuran-4-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole

9-[9-phenyl-4-[4-phenyl-6-(2,3,5,6-tetradeuterio-4-dibenzofuran-4-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole (PubChem CID 162780535) has the molecular formula C57H34N4OS and a molecular weight of 827.02 g/mol. Its IUPAC name is 9-[9-phenyl-4-[4-phenyl-6-(2,3,5,6-tetradeuterio-4-dibenzofuran-4-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[9-phenyl-4-[4-phenyl-6-(2,3,5,6-tetradeuterio-4-dibenzofuran-4-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole
• PubChem CID: 162780535
• Molecular Formula: C57H34N4OS
• Molecular Weight: 827.02 g/mol
• Exact Mass: 826.27
• IUPAC Name: 9-[9-phenyl-4-[4-phenyl-6-(2,3,5,6-tetradeuterio-4-dibenzofuran-4-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole
• SMILES: [2H]c1c([2H])c(-c2cccc3c2oc2ccccc23)c([2H])c([2H])c1-c1nc(-c2ccccc2)nc(-c2cc(-n3c4ccccc4c4ccccc43)cc3c2sc2cccc(-c4ccccc4)c23)n1
• InChI: InChI=1S/C57H34N4OS/c1-3-15-35(16-4-1)40-22-14-28-51-52(40)46-33-39(61-48-25-10-7-19-42(48)43-20-8-11-26-49(43)61)34-47(54(46)63-51)57-59-55(37-17-5-2-6-18-37)58-56(60-57)38-31-29-36(30-32-38)41-23-13-24-45-44-21-9-12-27-50(44)62-53(41)45/h1-34H/i29D,30D,31D,32D
• InChIKey: VBZLYRIVQOFKCR-XUFXTXBCSA-N
• XLogP: 15.57
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.02
LogP ≤ 5	15.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 9-[9-phenyl-4-[4-phenyl-6-(2,3,5,6-tetradeuterio-4-dibenzofuran-4-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole (CID 162780535) is 9-[9-phenyl-4-[4-phenyl-6-(2,3,5,6-tetradeuterio-4-dibenzofuran-4-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole.

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

The canonical SMILES for 9-[9-phenyl-4-[4-phenyl-6-(2,3,5,6-tetradeuterio-4-dibenzofuran-4-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole is [2H]c1c([2H])c(-c2cccc3c2oc2ccccc23)c([2H])c([2H])c1-c1nc(-c2ccccc2)nc(-c2cc(-n3c4ccccc4c4ccccc43)cc3c2sc2cccc(-c4ccccc4)c23)n1.

What is the InChIKey of 9-[9-phenyl-4-[4-phenyl-6-(2,3,5,6-tetradeuterio-4-dibenzofuran-4-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole?

The InChIKey is VBZLYRIVQOFKCR-XUFXTXBCSA-N. The full InChI is InChI=1S/C57H34N4OS/c1-3-15-35(16-4-1)40-22-14-28-51-52(40)46-33-39(61-48-25-10-7-19-42(48)43-20-8-11-26-49(43)61)34-47(54(46)63-51)57-59-55(37-17-5-2-6-18-37)58-56(60-57)38-31-29-36(30-32-38)41-23-13-24-45-44-21-9-12-27-50(44)62-53(41)45/h1-34H/i29D,30D,31D,32D.

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

9-[9-phenyl-4-[4-phenyl-6-(2,3,5,6-tetradeuterio-4-dibenzofuran-4-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole has a molecular weight of 827.02 g/mol, XLogP of 15.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[9-phenyl-4-[4-phenyl-6-(2,3,5,6-tetradeuterio-4-dibenzofuran-4-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole is sourced from PubChem (CID 162780535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).