About [4-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[5-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]phenyl]phenyl]phenyl]phenyl] 4-(1-phenyltriazol-4-yl)butanoate
[4-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[5-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]phenyl]phenyl]phenyl]phenyl] 4-(1-phenyltriazol-4-yl)butanoate (PubChem CID 132850752) has the molecular formula C72H62N12O8
and a molecular weight of 1223.36 g/mol. Its IUPAC name is [4-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[5-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]phenyl]phenyl]phenyl]phenyl] 4-(1-phenyltriazol-4-yl)butanoate.
Molecular Properties
| Compound Name | [4-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[5-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]phenyl]phenyl]phenyl]phenyl] 4-(1-phenyltriazol-4-yl)butanoate |
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| PubChem CID | 132850752 |
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| Molecular Formula | C72H62N12O8 |
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| Molecular Weight | 1223.36 g/mol |
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| Exact Mass | 1222.48 |
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| IUPAC Name | [4-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[5-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]phenyl]phenyl]phenyl]phenyl] 4-(1-phenyltriazol-4-yl)butanoate |
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| SMILES | O=C(CCCc1cn(-c2ccccc2)nn1)Oc1ccc(-c2ccc(OC(=O)CCCc3cn(-c4ccccc4)nn3)cc2-c2cc(OC(=O)CCCc3cn(-c4ccccc4)nn3)ccc2-c2ccc(OC(=O)CCCc3cn(-c4ccccc4)nn3)cc2)cc1 |
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| InChI | InChI=1S/C72H62N12O8/c85-69(29-13-17-53-47-81(77-73-53)57-21-5-1-6-22-57)89-61-37-33-51(34-38-61)65-43-41-63(91-71(87)31-15-19-55-49-83(79-75-55)59-25-9-3-10-26-59)45-67(65)68-46-64(92-72(88)32-16-20-56-50-84(80-76-56)60-27-11-4-12-28-60)42-44-66(68)52-35-39-62(40-36-52)90-70(86)30-14-18-54-48-82(78-74-54)58-23-7-2-8-24-58/h1-12,21-28,33-50H,13-20,29-32H2 |
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| InChIKey | FFSVQMMYTLCJDL-UHFFFAOYSA-N |
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| XLogP | 12.72 |
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| TPSA | 228.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 27 |
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| Heavy Atoms | 92 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1223.36 |
| LogP ≤ 5 | 12.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Analyze [4-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[5-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]phenyl]phenyl]phenyl]phenyl] 4-(1-phenyltriazol-4-yl)butanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[5-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]phenyl]phenyl]phenyl]phenyl] 4-(1-phenyltriazol-4-yl)butanoate?
The IUPAC name of [4-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[5-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]phenyl]phenyl]phenyl]phenyl] 4-(1-phenyltriazol-4-yl)butanoate (CID 132850752) is [4-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[5-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]phenyl]phenyl]phenyl]phenyl] 4-(1-phenyltriazol-4-yl)butanoate.
What is the SMILES notation for [4-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[5-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]phenyl]phenyl]phenyl]phenyl] 4-(1-phenyltriazol-4-yl)butanoate?
The canonical SMILES for [4-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[5-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]phenyl]phenyl]phenyl]phenyl] 4-(1-phenyltriazol-4-yl)butanoate is O=C(CCCc1cn(-c2ccccc2)nn1)Oc1ccc(-c2ccc(OC(=O)CCCc3cn(-c4ccccc4)nn3)cc2-c2cc(OC(=O)CCCc3cn(-c4ccccc4)nn3)ccc2-c2ccc(OC(=O)CCCc3cn(-c4ccccc4)nn3)cc2)cc1.
What is the InChIKey of [4-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[5-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]phenyl]phenyl]phenyl]phenyl] 4-(1-phenyltriazol-4-yl)butanoate?
The InChIKey is FFSVQMMYTLCJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H62N12O8/c85-69(29-13-17-53-47-81(77-73-53)57-21-5-1-6-22-57)89-61-37-33-51(34-38-61)65-43-41-63(91-71(87)31-15-19-55-49-83(79-75-55)59-25-9-3-10-26-59)45-67(65)68-46-64(92-72(88)32-16-20-56-50-84(80-76-56)60-27-11-4-12-28-60)42-44-66(68)52-35-39-62(40-36-52)90-70(86)30-14-18-54-48-82(78-74-54)58-23-7-2-8-24-58/h1-12,21-28,33-50H,13-20,29-32H2.
What are the key properties of [4-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[5-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]phenyl]phenyl]phenyl]phenyl] 4-(1-phenyltriazol-4-yl)butanoate?
[4-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[5-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]phenyl]phenyl]phenyl]phenyl] 4-(1-phenyltriazol-4-yl)butanoate has a molecular weight of 1223.36 g/mol, XLogP of 12.72, 27 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[5-[4-(1-phenyltriazol-4-yl)butanoyloxy]-2-[4-[4-(1-phenyltriazol-4-yl)butanoyloxy]phenyl]phenyl]phenyl]phenyl] 4-(1-phenyltriazol-4-yl)butanoate is sourced from PubChem (CID 132850752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).