About N-[6-amino-1-[(4-fluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]thiohydroxylamine
N-[6-amino-1-[(4-fluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]thiohydroxylamine (PubChem CID 137295774) has the molecular formula C49H38FN7S
and a molecular weight of 775.96 g/mol. Its IUPAC name is N-[6-amino-1-[(4-fluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]thiohydroxylamine.
Molecular Properties
| Compound Name | N-[6-amino-1-[(4-fluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]thiohydroxylamine |
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| PubChem CID | 137295774 |
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| Molecular Formula | C49H38FN7S |
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| Molecular Weight | 775.96 g/mol |
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| Exact Mass | 775.29 |
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| IUPAC Name | N-[6-amino-1-[(4-fluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]thiohydroxylamine |
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| SMILES | Nc1c(NS)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nnn(Cc3ccc(F)cc3)c2c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1 |
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| InChI | InChI=1S/C49H38FN7S/c50-37-27-21-34(22-28-37)33-55-49-44(35-23-29-42(30-24-35)56(38-13-5-1-6-14-38)39-15-7-2-8-16-39)46(51)47(53-58)45(48(49)52-54-55)36-25-31-43(32-26-36)57(40-17-9-3-10-18-40)41-19-11-4-12-20-41/h1-32,53,58H,33,51H2 |
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| InChIKey | LXDVPFJVOZGIDP-UHFFFAOYSA-N |
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| XLogP | 12.73 |
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| TPSA | 75.24 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 775.96 |
| LogP ≤ 5 | 12.73 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[6-amino-1-[(4-fluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]thiohydroxylamine?
The IUPAC name of N-[6-amino-1-[(4-fluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]thiohydroxylamine (CID 137295774) is N-[6-amino-1-[(4-fluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]thiohydroxylamine.
What is the SMILES notation for N-[6-amino-1-[(4-fluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]thiohydroxylamine?
The canonical SMILES for N-[6-amino-1-[(4-fluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]thiohydroxylamine is Nc1c(NS)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nnn(Cc3ccc(F)cc3)c2c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[6-amino-1-[(4-fluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]thiohydroxylamine?
The InChIKey is LXDVPFJVOZGIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38FN7S/c50-37-27-21-34(22-28-37)33-55-49-44(35-23-29-42(30-24-35)56(38-13-5-1-6-14-38)39-15-7-2-8-16-39)46(51)47(53-58)45(48(49)52-54-55)36-25-31-43(32-26-36)57(40-17-9-3-10-18-40)41-19-11-4-12-20-41/h1-32,53,58H,33,51H2.
What are the key properties of N-[6-amino-1-[(4-fluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]thiohydroxylamine?
N-[6-amino-1-[(4-fluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]thiohydroxylamine has a molecular weight of 775.96 g/mol, XLogP of 12.73, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-[(4-fluorophenyl)methyl]-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-5-yl]thiohydroxylamine is sourced from PubChem (CID 137295774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).