About 3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide
3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide (PubChem CID 24743185) has the molecular formula C38H34Br2N2
and a molecular weight of 678.51 g/mol. Its IUPAC name is 3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide.
Molecular Properties
| Compound Name | 3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide |
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| PubChem CID | 24743185 |
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| Molecular Formula | C38H34Br2N2 |
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| Molecular Weight | 678.51 g/mol |
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| Exact Mass | 676.11 |
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| IUPAC Name | 3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide |
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| SMILES | C(#Cc1cccc(C#CCCC[n+]2cccc(-c3ccccc3)c2)c1)CCC[n+]1cccc(-c2ccccc2)c1.[Br-].[Br-] |
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| InChI | InChI=1S/C38H34N2.2BrH/c1-7-20-35(21-8-1)37-24-14-28-39(31-37)26-11-3-5-16-33-18-13-19-34(30-33)17-6-4-12-27-40-29-15-25-38(32-40)36-22-9-2-10-23-36;;/h1-2,7-10,13-15,18-25,28-32H,3-4,11-12,26-27H2;2*1H/q+2;;/p-2 |
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| InChIKey | QUMGOBZWXZRZIC-UHFFFAOYSA-L |
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| XLogP | 1.27 |
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| TPSA | 7.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 678.51 |
| LogP ≤ 5 | 1.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide?
The IUPAC name of 3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide (CID 24743185) is 3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide.
What is the SMILES notation for 3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide?
The canonical SMILES for 3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide is C(#Cc1cccc(C#CCCC[n+]2cccc(-c3ccccc3)c2)c1)CCC[n+]1cccc(-c2ccccc2)c1.[Br-].[Br-].
What is the InChIKey of 3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide?
The InChIKey is QUMGOBZWXZRZIC-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H34N2.2BrH/c1-7-20-35(21-8-1)37-24-14-28-39(31-37)26-11-3-5-16-33-18-13-19-34(30-33)17-6-4-12-27-40-29-15-25-38(32-40)36-22-9-2-10-23-36;;/h1-2,7-10,13-15,18-25,28-32H,3-4,11-12,26-27H2;2*1H/q+2;;/p-2.
What are the key properties of 3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide?
3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide has a molecular weight of 678.51 g/mol, XLogP of 1.27, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide is sourced from PubChem (CID 24743185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).