About copper(1+);1,3-ditert-butyl-5-ethynylbenzene
copper(1+);1,3-ditert-butyl-5-ethynylbenzene (PubChem CID 152753301) has the molecular formula C16H21Cu
and a molecular weight of 276.89 g/mol. Its IUPAC name is copper(1+);1,3-ditert-butyl-5-ethynylbenzene.
Molecular Properties
| Compound Name | copper(1+);1,3-ditert-butyl-5-ethynylbenzene |
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| PubChem CID | 152753301 |
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| Molecular Formula | C16H21Cu |
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| Molecular Weight | 276.89 g/mol |
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| Exact Mass | 276.09 |
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| IUPAC Name | copper(1+);1,3-ditert-butyl-5-ethynylbenzene |
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| SMILES | [C-]#Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1.[Cu+] |
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| InChI | InChI=1S/C16H21.Cu/c1-8-12-9-13(15(2,3)4)11-14(10-12)16(5,6)7;/h9-11H,2-7H3;/q-1;+1 |
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| InChIKey | OWENTRFNCHDSJN-UHFFFAOYSA-N |
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| XLogP | 4.22 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | |
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| Heavy Atoms | 17 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 276.89 |
| LogP ≤ 5 | 4.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of copper(1+);1,3-ditert-butyl-5-ethynylbenzene?
The IUPAC name of copper(1+);1,3-ditert-butyl-5-ethynylbenzene (CID 152753301) is copper(1+);1,3-ditert-butyl-5-ethynylbenzene.
What is the SMILES notation for copper(1+);1,3-ditert-butyl-5-ethynylbenzene?
The canonical SMILES for copper(1+);1,3-ditert-butyl-5-ethynylbenzene is [C-]#Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1.[Cu+].
What is the InChIKey of copper(1+);1,3-ditert-butyl-5-ethynylbenzene?
The InChIKey is OWENTRFNCHDSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21.Cu/c1-8-12-9-13(15(2,3)4)11-14(10-12)16(5,6)7;/h9-11H,2-7H3;/q-1;+1.
What are the key properties of copper(1+);1,3-ditert-butyl-5-ethynylbenzene?
copper(1+);1,3-ditert-butyl-5-ethynylbenzene has a molecular weight of 276.89 g/mol, XLogP of 4.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);1,3-ditert-butyl-5-ethynylbenzene is sourced from PubChem (CID 152753301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).