About 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol
2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol (PubChem CID 144935392) has the molecular formula C52H46N2OS
and a molecular weight of 747.02 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol.
Molecular Properties
| Compound Name | 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol |
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| PubChem CID | 144935392 |
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| Molecular Formula | C52H46N2OS |
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| Molecular Weight | 747.02 g/mol |
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| Exact Mass | 746.33 |
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| IUPAC Name | 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol |
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| SMILES | CCC(C)(C)c1cc(-c2cc(-c3ccccc3O)nc3c2ccc2ccc(C4(c5ccccn5)c5ccccc5Sc5ccccc54)cc23)cc(C(C)(C)C)c1 |
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| InChI | InChI=1S/C52H46N2OS/c1-7-51(5,6)37-29-34(28-36(30-37)50(2,3)4)40-32-44(39-16-8-11-19-45(39)55)54-49-38(40)26-24-33-23-25-35(31-41(33)49)52(48-22-14-15-27-53-48)42-17-9-12-20-46(42)56-47-21-13-10-18-43(47)52/h8-32,55H,7H2,1-6H3 |
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| InChIKey | VJWNACZEZDFNDS-UHFFFAOYSA-N |
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| XLogP | 13.65 |
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| TPSA | 46.01 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 747.02 |
| LogP ≤ 5 | 13.65 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol?
The IUPAC name of 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol (CID 144935392) is 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol.
What is the SMILES notation for 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol?
The canonical SMILES for 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol is CCC(C)(C)c1cc(-c2cc(-c3ccccc3O)nc3c2ccc2ccc(C4(c5ccccn5)c5ccccc5Sc5ccccc54)cc23)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol?
The InChIKey is VJWNACZEZDFNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46N2OS/c1-7-51(5,6)37-29-34(28-36(30-37)50(2,3)4)40-32-44(39-16-8-11-19-45(39)55)54-49-38(40)26-24-33-23-25-35(31-41(33)49)52(48-22-14-15-27-53-48)42-17-9-12-20-46(42)56-47-21-13-10-18-43(47)52/h8-32,55H,7H2,1-6H3.
What are the key properties of 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol?
2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol has a molecular weight of 747.02 g/mol, XLogP of 13.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-9-(9-pyridin-2-ylthioxanthen-9-yl)benzo[h]quinolin-2-yl]phenol is sourced from PubChem (CID 144935392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).