About 1-tert-butyl-3-[2-methylidene-4-[5-methyl-4-[3-(2-phenylethynyl)phenyl]cyclopenta-1,3-dien-1-yl]butyl]benzene
1-tert-butyl-3-[2-methylidene-4-[5-methyl-4-[3-(2-phenylethynyl)phenyl]cyclopenta-1,3-dien-1-yl]butyl]benzene (PubChem CID 58673502) has the molecular formula C35H36
and a molecular weight of 456.67 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-methylidene-4-[5-methyl-4-[3-(2-phenylethynyl)phenyl]cyclopenta-1,3-dien-1-yl]butyl]benzene.
Molecular Properties
| Compound Name | 1-tert-butyl-3-[2-methylidene-4-[5-methyl-4-[3-(2-phenylethynyl)phenyl]cyclopenta-1,3-dien-1-yl]butyl]benzene |
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| PubChem CID | 58673502 |
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| Molecular Formula | C35H36 |
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| Molecular Weight | 456.67 g/mol |
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| Exact Mass | 456.28 |
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| IUPAC Name | 1-tert-butyl-3-[2-methylidene-4-[5-methyl-4-[3-(2-phenylethynyl)phenyl]cyclopenta-1,3-dien-1-yl]butyl]benzene |
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| SMILES | C=C(CCC1=CC=C(c2cccc(C#Cc3ccccc3)c2)C1C)Cc1cccc(C(C)(C)C)c1 |
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| InChI | InChI=1S/C35H36/c1-26(23-30-14-10-16-33(25-30)35(3,4)5)17-20-31-21-22-34(27(31)2)32-15-9-13-29(24-32)19-18-28-11-7-6-8-12-28/h6-16,21-22,24-25,27H,1,17,20,23H2,2-5H3 |
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| InChIKey | MUGCXFGSPNLBII-UHFFFAOYSA-N |
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| XLogP | 8.92 |
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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 | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 456.67 |
| LogP ≤ 5 | 8.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-tert-butyl-3-[2-methylidene-4-[5-methyl-4-[3-(2-phenylethynyl)phenyl]cyclopenta-1,3-dien-1-yl]butyl]benzene?
The IUPAC name of 1-tert-butyl-3-[2-methylidene-4-[5-methyl-4-[3-(2-phenylethynyl)phenyl]cyclopenta-1,3-dien-1-yl]butyl]benzene (CID 58673502) is 1-tert-butyl-3-[2-methylidene-4-[5-methyl-4-[3-(2-phenylethynyl)phenyl]cyclopenta-1,3-dien-1-yl]butyl]benzene.
What is the SMILES notation for 1-tert-butyl-3-[2-methylidene-4-[5-methyl-4-[3-(2-phenylethynyl)phenyl]cyclopenta-1,3-dien-1-yl]butyl]benzene?
The canonical SMILES for 1-tert-butyl-3-[2-methylidene-4-[5-methyl-4-[3-(2-phenylethynyl)phenyl]cyclopenta-1,3-dien-1-yl]butyl]benzene is C=C(CCC1=CC=C(c2cccc(C#Cc3ccccc3)c2)C1C)Cc1cccc(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[2-methylidene-4-[5-methyl-4-[3-(2-phenylethynyl)phenyl]cyclopenta-1,3-dien-1-yl]butyl]benzene?
The InChIKey is MUGCXFGSPNLBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36/c1-26(23-30-14-10-16-33(25-30)35(3,4)5)17-20-31-21-22-34(27(31)2)32-15-9-13-29(24-32)19-18-28-11-7-6-8-12-28/h6-16,21-22,24-25,27H,1,17,20,23H2,2-5H3.
What are the key properties of 1-tert-butyl-3-[2-methylidene-4-[5-methyl-4-[3-(2-phenylethynyl)phenyl]cyclopenta-1,3-dien-1-yl]butyl]benzene?
1-tert-butyl-3-[2-methylidene-4-[5-methyl-4-[3-(2-phenylethynyl)phenyl]cyclopenta-1,3-dien-1-yl]butyl]benzene has a molecular weight of 456.67 g/mol, XLogP of 8.92, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-methylidene-4-[5-methyl-4-[3-(2-phenylethynyl)phenyl]cyclopenta-1,3-dien-1-yl]butyl]benzene is sourced from PubChem (CID 58673502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).