About 2-(2-methylphenyl)-6-[4-phenyl-6-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenol
2-(2-methylphenyl)-6-[4-phenyl-6-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenol (PubChem CID 136929631) has the molecular formula C52H34N4OS
and a molecular weight of 762.94 g/mol. Its IUPAC name is 2-(2-methylphenyl)-6-[4-phenyl-6-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenol.
Molecular Properties
| Compound Name | 2-(2-methylphenyl)-6-[4-phenyl-6-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenol |
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| PubChem CID | 136929631 |
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| Molecular Formula | C52H34N4OS |
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| Molecular Weight | 762.94 g/mol |
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| Exact Mass | 762.25 |
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| IUPAC Name | 2-(2-methylphenyl)-6-[4-phenyl-6-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenol |
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| SMILES | Cc1ccccc1-c1cccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c34)n2)c1O |
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| InChI | InChI=1S/C52H34N4OS/c1-32-14-8-9-19-37(32)39-21-12-23-41(49(39)57)52-54-50(33-15-4-2-5-16-33)53-51(55-52)40-22-13-25-47-48(40)43-31-35(27-29-46(43)58-47)34-26-28-45-42(30-34)38-20-10-11-24-44(38)56(45)36-17-6-3-7-18-36/h2-31,57H,1H3 |
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| InChIKey | AYEKHPWWQWJCJO-UHFFFAOYSA-N |
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| XLogP | 13.69 |
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| TPSA | 63.83 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 762.94 |
| LogP ≤ 5 | 13.69 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-(2-methylphenyl)-6-[4-phenyl-6-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenol?
The IUPAC name of 2-(2-methylphenyl)-6-[4-phenyl-6-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenol (CID 136929631) is 2-(2-methylphenyl)-6-[4-phenyl-6-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenol.
What is the SMILES notation for 2-(2-methylphenyl)-6-[4-phenyl-6-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenol?
The canonical SMILES for 2-(2-methylphenyl)-6-[4-phenyl-6-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenol is Cc1ccccc1-c1cccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c34)n2)c1O.
What is the InChIKey of 2-(2-methylphenyl)-6-[4-phenyl-6-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenol?
The InChIKey is AYEKHPWWQWJCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4OS/c1-32-14-8-9-19-37(32)39-21-12-23-41(49(39)57)52-54-50(33-15-4-2-5-16-33)53-51(55-52)40-22-13-25-47-48(40)43-31-35(27-29-46(43)58-47)34-26-28-45-42(30-34)38-20-10-11-24-44(38)56(45)36-17-6-3-7-18-36/h2-31,57H,1H3.
What are the key properties of 2-(2-methylphenyl)-6-[4-phenyl-6-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenol?
2-(2-methylphenyl)-6-[4-phenyl-6-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenol has a molecular weight of 762.94 g/mol, XLogP of 13.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-6-[4-phenyl-6-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenol is sourced from PubChem (CID 136929631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).