About bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+)
bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+) (PubChem CID 141274212) has the molecular formula C52H58F4N2O6Ti
and a molecular weight of 930.90 g/mol. Its IUPAC name is bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+).
Molecular Properties
| Compound Name | bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+) |
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| PubChem CID | 141274212 |
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| Molecular Formula | C52H58F4N2O6Ti |
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| Molecular Weight | 930.90 g/mol |
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| Exact Mass | 930.37 |
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| IUPAC Name | bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+) |
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| SMILES | CCCCOCCOCCN(C(=O)c1ccccc1)c1ccc(F)[c-]c1F.CCCCOCCOCCN(C(=O)c1ccccc1)c1ccc(F)[c-]c1F.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1 |
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| InChI | InChI=1S/2C21H24F2NO3.2C5H5.Ti/c2*1-2-3-12-26-14-15-27-13-11-24(20-10-9-18(22)16-19(20)23)21(25)17-7-5-4-6-8-17;2*1-2-4-5-3-1;/h2*4-10H,2-3,11-15H2,1H3;2*1-5H;/q4*-1;+4 |
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| InChIKey | AVYUPJQCOVWZLA-UHFFFAOYSA-N |
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| XLogP | 11.30 |
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| TPSA | 77.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 22 |
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| Heavy Atoms | 65 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 930.90 |
| LogP ≤ 5 | 11.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+)?
The IUPAC name of bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+) (CID 141274212) is bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+).
What is the SMILES notation for bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+)?
The canonical SMILES for bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+) is CCCCOCCOCCN(C(=O)c1ccccc1)c1ccc(F)[c-]c1F.CCCCOCCOCCN(C(=O)c1ccccc1)c1ccc(F)[c-]c1F.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+)?
The InChIKey is AVYUPJQCOVWZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H24F2NO3.2C5H5.Ti/c2*1-2-3-12-26-14-15-27-13-11-24(20-10-9-18(22)16-19(20)23)21(25)17-7-5-4-6-8-17;2*1-2-4-5-3-1;/h2*4-10H,2-3,11-15H2,1H3;2*1-5H;/q4*-1;+4.
What are the key properties of bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+)?
bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+) has a molecular weight of 930.90 g/mol, XLogP of 11.30, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[2-(2-butoxyethoxy)ethyl]-N-(2,4-difluorobenzene-3-id-1-yl)benzamide);bis(cyclopenta-1,3-diene);titanium(4+) is sourced from PubChem (CID 141274212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).