About azidobenzene;(4-ethynylphenyl)boronic acid;bis([4-(1-phenyltriazol-4-yl)phenyl]boronic acid)
azidobenzene;(4-ethynylphenyl)boronic acid;bis([4-(1-phenyltriazol-4-yl)phenyl]boronic acid) (PubChem CID 161285910) has the molecular formula C42H36B3N9O6
and a molecular weight of 795.24 g/mol. Its IUPAC name is azidobenzene;(4-ethynylphenyl)boronic acid;bis([4-(1-phenyltriazol-4-yl)phenyl]boronic acid).
Molecular Properties
| Compound Name | azidobenzene;(4-ethynylphenyl)boronic acid;bis([4-(1-phenyltriazol-4-yl)phenyl]boronic acid) |
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| PubChem CID | 161285910 |
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| Molecular Formula | C42H36B3N9O6 |
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| Molecular Weight | 795.24 g/mol |
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| Exact Mass | 795.31 |
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| IUPAC Name | azidobenzene;(4-ethynylphenyl)boronic acid;bis([4-(1-phenyltriazol-4-yl)phenyl]boronic acid) |
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| SMILES | C#Cc1ccc(B(O)O)cc1.OB(O)c1ccc(-c2cn(-c3ccccc3)nn2)cc1.OB(O)c1ccc(-c2cn(-c3ccccc3)nn2)cc1.[N-]=[N+]=Nc1ccccc1 |
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| InChI | InChI=1S/2C14H12BN3O2.C8H7BO2.C6H5N3/c2*19-15(20)12-8-6-11(7-9-12)14-10-18(17-16-14)13-4-2-1-3-5-13;1-2-7-3-5-8(6-4-7)9(10)11;7-9-8-6-4-2-1-3-5-6/h2*1-10,19-20H;1,3-6,10-11H;1-5H |
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| InChIKey | VFSGFEJENYTFRS-UHFFFAOYSA-N |
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| XLogP | 3.20 |
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| TPSA | 231.56 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 60 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 795.24 |
| LogP ≤ 5 | 3.20 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of azidobenzene;(4-ethynylphenyl)boronic acid;bis([4-(1-phenyltriazol-4-yl)phenyl]boronic acid)?
The IUPAC name of azidobenzene;(4-ethynylphenyl)boronic acid;bis([4-(1-phenyltriazol-4-yl)phenyl]boronic acid) (CID 161285910) is azidobenzene;(4-ethynylphenyl)boronic acid;bis([4-(1-phenyltriazol-4-yl)phenyl]boronic acid).
What is the SMILES notation for azidobenzene;(4-ethynylphenyl)boronic acid;bis([4-(1-phenyltriazol-4-yl)phenyl]boronic acid)?
The canonical SMILES for azidobenzene;(4-ethynylphenyl)boronic acid;bis([4-(1-phenyltriazol-4-yl)phenyl]boronic acid) is C#Cc1ccc(B(O)O)cc1.OB(O)c1ccc(-c2cn(-c3ccccc3)nn2)cc1.OB(O)c1ccc(-c2cn(-c3ccccc3)nn2)cc1.[N-]=[N+]=Nc1ccccc1.
What is the InChIKey of azidobenzene;(4-ethynylphenyl)boronic acid;bis([4-(1-phenyltriazol-4-yl)phenyl]boronic acid)?
The InChIKey is VFSGFEJENYTFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12BN3O2.C8H7BO2.C6H5N3/c2*19-15(20)12-8-6-11(7-9-12)14-10-18(17-16-14)13-4-2-1-3-5-13;1-2-7-3-5-8(6-4-7)9(10)11;7-9-8-6-4-2-1-3-5-6/h2*1-10,19-20H;1,3-6,10-11H;1-5H.
What are the key properties of azidobenzene;(4-ethynylphenyl)boronic acid;bis([4-(1-phenyltriazol-4-yl)phenyl]boronic acid)?
azidobenzene;(4-ethynylphenyl)boronic acid;bis([4-(1-phenyltriazol-4-yl)phenyl]boronic acid) has a molecular weight of 795.24 g/mol, XLogP of 3.20, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for azidobenzene;(4-ethynylphenyl)boronic acid;bis([4-(1-phenyltriazol-4-yl)phenyl]boronic acid) is sourced from PubChem (CID 161285910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).