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

C57H34N4OS — CID 166913990

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

9-[9-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-3-phenylcarbazole (PubChem CID 166913990) has the molecular formula C57H34N4OS and a molecular weight of 822.99 g/mol. Its IUPAC name is 9-[9-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-3-phenylcarbazole.

Molecular Properties

• Compound Name: 9-[9-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-3-phenylcarbazole
• PubChem CID: 166913990
• Molecular Formula: C57H34N4OS
• Molecular Weight: 822.99 g/mol
• Exact Mass: 822.25
• IUPAC Name: 9-[9-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-3-phenylcarbazole
• SMILES: c1ccc(-c2cccc(-c3nc(-c4cccc5oc6ccc(-n7c8ccccc8c8cc(-c9ccccc9)ccc87)cc6c45)nc(-c4cccc5sc6ccccc6c45)n3)c2)cc1
• InChI: InChI=1S/C57H34N4OS/c1-3-14-35(15-4-1)37-18-11-19-39(32-37)55-58-56(60-57(59-55)44-23-13-27-52-54(44)42-21-8-10-26-51(42)63-52)43-22-12-25-50-53(43)46-34-40(29-31-49(46)62-50)61-47-24-9-7-20-41(47)45-33-38(28-30-48(45)61)36-16-5-2-6-17-36/h1-34H
• InChIKey: SUKHRLPPBBCCTC-UHFFFAOYSA-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	822.99
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-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-3-phenylcarbazole?

The IUPAC name of 9-[9-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-3-phenylcarbazole (CID 166913990) is 9-[9-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-3-phenylcarbazole.

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

The canonical SMILES for 9-[9-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-3-phenylcarbazole is c1ccc(-c2cccc(-c3nc(-c4cccc5oc6ccc(-n7c8ccccc8c8cc(-c9ccccc9)ccc87)cc6c45)nc(-c4cccc5sc6ccccc6c45)n3)c2)cc1.

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

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

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

9-[9-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-3-phenylcarbazole has a molecular weight of 822.99 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-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-3-phenylcarbazole is sourced from PubChem (CID 166913990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).