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

C57H34N4OS — CID 162780551

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

9-[4-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzofuran-2-yl]carbazole (PubChem CID 162780551) has the molecular formula C57H34N4OS and a molecular weight of 828.02 g/mol. Its IUPAC name is 9-[4-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzofuran-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzofuran-2-yl]carbazole
• PubChem CID: 162780551
• Molecular Formula: C57H34N4OS
• Molecular Weight: 828.02 g/mol
• Exact Mass: 827.28
• IUPAC Name: 9-[4-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzofuran-2-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3oc3c(-c5cccc(-c6ccccc6)c5)cccc34)nc(-c3cccc4c3sc3ccccc34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C57H34N4OS/c1-3-16-35(17-4-1)37-20-13-21-38(32-37)40-25-14-26-44-47-33-39(61-49-29-10-7-22-41(49)42-23-8-11-30-50(42)61)34-48(53(47)62-52(40)44)57-59-55(36-18-5-2-6-19-36)58-56(60-57)46-28-15-27-45-43-24-9-12-31-51(43)63-54(45)46/h1-34H/i2D,5D,6D,18D,19D
• InChIKey: LIEBRNPCKWEVEB-GTHNAFMHSA-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	828.02
LogP ≤ 5	15.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 9-[4-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzofuran-2-yl]carbazole (CID 162780551) is 9-[4-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzofuran-2-yl]carbazole.

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

The canonical SMILES for 9-[4-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzofuran-2-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3oc3c(-c5cccc(-c6ccccc6)c5)cccc34)nc(-c3cccc4c3sc3ccccc34)n2)c([2H])c1[2H].

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

The InChIKey is LIEBRNPCKWEVEB-GTHNAFMHSA-N. The full InChI is InChI=1S/C57H34N4OS/c1-3-16-35(17-4-1)37-20-13-21-38(32-37)40-25-14-26-44-47-33-39(61-49-29-10-7-22-41(49)42-23-8-11-30-50(42)61)34-48(53(47)62-52(40)44)57-59-55(36-18-5-2-6-19-36)58-56(60-57)46-28-15-27-45-43-24-9-12-31-51(43)63-54(45)46/h1-34H/i2D,5D,6D,18D,19D.

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

9-[4-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzofuran-2-yl]carbazole has a molecular weight of 828.02 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-[4-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzofuran-2-yl]carbazole is sourced from PubChem (CID 162780551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).