About 5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene
5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene (PubChem CID 70911637) has the molecular formula C44H60S2
and a molecular weight of 653.10 g/mol. Its IUPAC name is 5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene.
Molecular Properties
| Compound Name | 5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene |
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| PubChem CID | 70911637 |
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| Molecular Formula | C44H60S2 |
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| Molecular Weight | 653.10 g/mol |
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| Exact Mass | 652.41 |
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| IUPAC Name | 5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene |
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| SMILES | CCCCCCc1cc(-c2ccc3c(c2)C(C)(C)c2cc(C(C)(C)C)ccc2-3)sc1-c1cc(CCCCCC)c(C(C)(C)CC)s1 |
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| InChI | InChI=1S/C44H60S2/c1-11-14-16-18-20-31-27-38(45-40(31)39-28-32(21-19-17-15-12-2)41(46-39)43(7,8)13-3)30-22-24-34-35-25-23-33(42(4,5)6)29-37(35)44(9,10)36(34)26-30/h22-29H,11-21H2,1-10H3 |
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| InChIKey | YUPDVEJIERKYKR-UHFFFAOYSA-N |
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| XLogP | 14.68 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 653.10 |
| LogP ≤ 5 | 14.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene?
The IUPAC name of 5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene (CID 70911637) is 5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene.
What is the SMILES notation for 5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene?
The canonical SMILES for 5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene is CCCCCCc1cc(-c2ccc3c(c2)C(C)(C)c2cc(C(C)(C)C)ccc2-3)sc1-c1cc(CCCCCC)c(C(C)(C)CC)s1.
What is the InChIKey of 5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene?
The InChIKey is YUPDVEJIERKYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60S2/c1-11-14-16-18-20-31-27-38(45-40(31)39-28-32(21-19-17-15-12-2)41(46-39)43(7,8)13-3)30-22-24-34-35-25-23-33(42(4,5)6)29-37(35)44(9,10)36(34)26-30/h22-29H,11-21H2,1-10H3.
What are the key properties of 5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene?
5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene has a molecular weight of 653.10 g/mol, XLogP of 14.68, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-3-hexyl-2-[4-hexyl-5-(2-methylbutan-2-yl)thiophen-2-yl]thiophene is sourced from PubChem (CID 70911637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).