About 2-[[4-[2-[9-methyl-7-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]-9H-fluoren-2-yl]ethynyl]phenyl]methyl]oxirane
2-[[4-[2-[9-methyl-7-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]-9H-fluoren-2-yl]ethynyl]phenyl]methyl]oxirane (PubChem CID 59790526) has the molecular formula C36H28O2
and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-[[4-[2-[9-methyl-7-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]-9H-fluoren-2-yl]ethynyl]phenyl]methyl]oxirane.
Molecular Properties
| Compound Name | 2-[[4-[2-[9-methyl-7-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]-9H-fluoren-2-yl]ethynyl]phenyl]methyl]oxirane |
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| PubChem CID | 59790526 |
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| Molecular Formula | C36H28O2 |
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| Molecular Weight | 492.62 g/mol |
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| Exact Mass | 492.21 |
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| IUPAC Name | 2-[[4-[2-[9-methyl-7-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]-9H-fluoren-2-yl]ethynyl]phenyl]methyl]oxirane |
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| SMILES | CC1c2cc(C#Cc3ccc(CC4CO4)cc3)ccc2-c2ccc(C#Cc3ccc(CC4CO4)cc3)cc21 |
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| InChI | InChI=1S/C36H28O2/c1-24-35-20-29(12-6-25-2-8-27(9-3-25)18-31-22-37-31)14-16-33(35)34-17-15-30(21-36(24)34)13-7-26-4-10-28(11-5-26)19-32-23-38-32/h2-5,8-11,14-17,20-21,24,31-32H,18-19,22-23H2,1H3 |
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| InChIKey | FSWLKCVRCRZBOE-UHFFFAOYSA-N |
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| XLogP | 6.50 |
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| TPSA | 25.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 492.62 |
| LogP ≤ 5 | 6.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[2-[9-methyl-7-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]-9H-fluoren-2-yl]ethynyl]phenyl]methyl]oxirane?
The IUPAC name of 2-[[4-[2-[9-methyl-7-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]-9H-fluoren-2-yl]ethynyl]phenyl]methyl]oxirane (CID 59790526) is 2-[[4-[2-[9-methyl-7-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]-9H-fluoren-2-yl]ethynyl]phenyl]methyl]oxirane.
What is the SMILES notation for 2-[[4-[2-[9-methyl-7-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]-9H-fluoren-2-yl]ethynyl]phenyl]methyl]oxirane?
The canonical SMILES for 2-[[4-[2-[9-methyl-7-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]-9H-fluoren-2-yl]ethynyl]phenyl]methyl]oxirane is CC1c2cc(C#Cc3ccc(CC4CO4)cc3)ccc2-c2ccc(C#Cc3ccc(CC4CO4)cc3)cc21.
What is the InChIKey of 2-[[4-[2-[9-methyl-7-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]-9H-fluoren-2-yl]ethynyl]phenyl]methyl]oxirane?
The InChIKey is FSWLKCVRCRZBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28O2/c1-24-35-20-29(12-6-25-2-8-27(9-3-25)18-31-22-37-31)14-16-33(35)34-17-15-30(21-36(24)34)13-7-26-4-10-28(11-5-26)19-32-23-38-32/h2-5,8-11,14-17,20-21,24,31-32H,18-19,22-23H2,1H3.
What are the key properties of 2-[[4-[2-[9-methyl-7-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]-9H-fluoren-2-yl]ethynyl]phenyl]methyl]oxirane?
2-[[4-[2-[9-methyl-7-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]-9H-fluoren-2-yl]ethynyl]phenyl]methyl]oxirane has a molecular weight of 492.62 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[9-methyl-7-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]-9H-fluoren-2-yl]ethynyl]phenyl]methyl]oxirane is sourced from PubChem (CID 59790526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).