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

C55H32N4OS — CID 167347922

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

5-[4-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole (PubChem CID 167347922) has the molecular formula C55H32N4OS and a molecular weight of 796.96 g/mol. Its IUPAC name is 5-[4-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[4-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole
• PubChem CID: 167347922
• Molecular Formula: C55H32N4OS
• Molecular Weight: 796.96 g/mol
• Exact Mass: 796.23
• IUPAC Name: 5-[4-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole
• SMILES: c1ccc(-c2cccc(-c3nc(-c4cc(-n5c6ccccc6c6cc7ccccc7cc65)cc5c4oc4ccccc45)nc(-c4cccc5sc6ccccc6c45)n3)c2)cc1
• InChI: InChI=1S/C55H32N4OS/c1-2-14-33(15-3-1)34-18-12-19-37(28-34)53-56-54(42-23-13-27-50-51(42)41-22-8-11-26-49(41)61-50)58-55(57-53)45-32-38(31-44-40-21-7-10-25-48(40)60-52(44)45)59-46-24-9-6-20-39(46)43-29-35-16-4-5-17-36(35)30-47(43)59/h1-32H
• InChIKey: QGXVCGASQVMDDT-UHFFFAOYSA-N
• XLogP: 15.06
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.96
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[4-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole (CID 167347922) is 5-[4-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole.

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

The canonical SMILES for 5-[4-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole is c1ccc(-c2cccc(-c3nc(-c4cc(-n5c6ccccc6c6cc7ccccc7cc65)cc5c4oc4ccccc45)nc(-c4cccc5sc6ccccc6c45)n3)c2)cc1.

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

The InChIKey is QGXVCGASQVMDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N4OS/c1-2-14-33(15-3-1)34-18-12-19-37(28-34)53-56-54(42-23-13-27-50-51(42)41-22-8-11-26-49(41)61-50)58-55(57-53)45-32-38(31-44-40-21-7-10-25-48(40)60-52(44)45)59-46-24-9-6-20-39(46)43-29-35-16-4-5-17-36(35)30-47(43)59/h1-32H.

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

5-[4-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole has a molecular weight of 796.96 g/mol, XLogP of 15.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole is sourced from PubChem (CID 167347922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).