About 1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene
1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene (PubChem CID 134958279) has the molecular formula C48H26
and a molecular weight of 602.74 g/mol. Its IUPAC name is 1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene.
Molecular Properties
| Compound Name | 1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene |
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| PubChem CID | 134958279 |
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| Molecular Formula | C48H26 |
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| Molecular Weight | 602.74 g/mol |
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| Exact Mass | 602.20 |
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| IUPAC Name | 1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene |
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| SMILES | C#Cc1c(-c2ccc3ccccc3c2C#CC#Cc2c(-c3ccc4ccccc4c3C#C)ccc3ccccc23)ccc2ccccc12 |
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| InChI | InChI=1S/C48H26/c1-3-37-39-19-9-5-15-33(39)25-29-45(37)47-31-27-35-17-7-11-21-41(35)43(47)23-13-14-24-44-42-22-12-8-18-36(42)28-32-48(44)46-30-26-34-16-6-10-20-40(34)38(46)4-2/h1-2,5-12,15-22,25-32H |
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| InChIKey | JJZOQWDSZKNHOP-UHFFFAOYSA-N |
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| XLogP | 11.00 |
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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 | 2 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 602.74 |
| LogP ≤ 5 | 11.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene?
The IUPAC name of 1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene (CID 134958279) is 1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene.
What is the SMILES notation for 1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene?
The canonical SMILES for 1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene is C#Cc1c(-c2ccc3ccccc3c2C#CC#Cc2c(-c3ccc4ccccc4c3C#C)ccc3ccccc23)ccc2ccccc12.
What is the InChIKey of 1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene?
The InChIKey is JJZOQWDSZKNHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26/c1-3-37-39-19-9-5-15-33(39)25-29-45(37)47-31-27-35-17-7-11-21-41(35)43(47)23-13-14-24-44-42-22-12-8-18-36(42)28-32-48(44)46-30-26-34-16-6-10-20-40(34)38(46)4-2/h1-2,5-12,15-22,25-32H.
What are the key properties of 1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene?
1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene has a molecular weight of 602.74 g/mol, XLogP of 11.00, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-[1-[4-[2-(1-ethynylnaphthalen-2-yl)naphthalen-1-yl]buta-1,3-diynyl]naphthalen-2-yl]naphthalene is sourced from PubChem (CID 134958279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).