About 4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine
4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine (PubChem CID 134292217) has the molecular formula C57H61N7S
and a molecular weight of 876.23 g/mol. Its IUPAC name is 4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine.
Molecular Properties
| Compound Name | 4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine |
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| PubChem CID | 134292217 |
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| Molecular Formula | C57H61N7S |
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| Molecular Weight | 876.23 g/mol |
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| Exact Mass | 875.47 |
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| IUPAC Name | 4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine |
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| SMILES | CCCCC(CC)n1nnc2c(-c3ccc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)cc3)c(N=S)c(N)c(-c3ccc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)cc3)c21 |
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| InChI | InChI=1S/C57H61N7S/c1-9-11-18-43(10-2)64-55-50(39-23-31-46(32-24-39)62(44-19-14-12-15-20-44)48-35-27-41(28-36-48)56(3,4)5)52(58)53(60-65)51(54(55)59-61-64)40-25-33-47(34-26-40)63(45-21-16-13-17-22-45)49-37-29-42(30-38-49)57(6,7)8/h12-17,19-38,43H,9-11,18,58H2,1-8H3 |
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| InChIKey | WBGWFRGQDMXKAI-UHFFFAOYSA-N |
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| XLogP | 16.39 |
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| TPSA | 75.57 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 65 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 876.23 |
| LogP ≤ 5 | 16.39 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine?
The IUPAC name of 4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine (CID 134292217) is 4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine.
What is the SMILES notation for 4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine?
The canonical SMILES for 4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine is CCCCC(CC)n1nnc2c(-c3ccc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)cc3)c(N=S)c(N)c(-c3ccc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)cc3)c21.
What is the InChIKey of 4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine?
The InChIKey is WBGWFRGQDMXKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H61N7S/c1-9-11-18-43(10-2)64-55-50(39-23-31-46(32-24-39)62(44-19-14-12-15-20-44)48-35-27-41(28-36-48)56(3,4)5)52(58)53(60-65)51(54(55)59-61-64)40-25-33-47(34-26-40)63(45-21-16-13-17-22-45)49-37-29-42(30-38-49)57(6,7)8/h12-17,19-38,43H,9-11,18,58H2,1-8H3.
What are the key properties of 4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine?
4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine has a molecular weight of 876.23 g/mol, XLogP of 16.39, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine is sourced from PubChem (CID 134292217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).