About bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-N-ethylpropanamide);titanium(4+)
bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-N-ethylpropanamide);titanium(4+) (PubChem CID 19986440) has the molecular formula C34H38F4N2O2Ti
and a molecular weight of 630.55 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-N-ethylpropanamide);titanium(4+).
Molecular Properties
| Compound Name | bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-N-ethylpropanamide);titanium(4+) |
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| PubChem CID | 19986440 |
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| Molecular Formula | C34H38F4N2O2Ti |
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| Molecular Weight | 630.55 g/mol |
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| Exact Mass | 630.23 |
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| IUPAC Name | bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-N-ethylpropanamide);titanium(4+) |
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| SMILES | CCC(=O)N(CC)Cc1ccc(F)[c-]c1F.CCC(=O)N(CC)Cc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4] |
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| InChI | InChI=1S/2C12H14F2NO.2C5H5.Ti/c2*1-3-12(16)15(4-2)8-9-5-6-10(13)7-11(9)14;2*1-2-4-5-3-1;/h2*5-6H,3-4,8H2,1-2H3;2*1-3H,4H2;/q4*-1;+4 |
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| InChIKey | BZCFYNLUNJKHIG-UHFFFAOYSA-N |
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| XLogP | 7.66 |
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| TPSA | 40.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 630.55 |
| LogP ≤ 5 | 7.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-N-ethylpropanamide);titanium(4+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-N-ethylpropanamide);titanium(4+) (CID 19986440) is bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-N-ethylpropanamide);titanium(4+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-N-ethylpropanamide);titanium(4+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-N-ethylpropanamide);titanium(4+) is CCC(=O)N(CC)Cc1ccc(F)[c-]c1F.CCC(=O)N(CC)Cc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4].
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-N-ethylpropanamide);titanium(4+)?
The InChIKey is BZCFYNLUNJKHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H14F2NO.2C5H5.Ti/c2*1-3-12(16)15(4-2)8-9-5-6-10(13)7-11(9)14;2*1-2-4-5-3-1;/h2*5-6H,3-4,8H2,1-2H3;2*1-3H,4H2;/q4*-1;+4.
What are the key properties of bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-N-ethylpropanamide);titanium(4+)?
bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-N-ethylpropanamide);titanium(4+) has a molecular weight of 630.55 g/mol, XLogP of 7.66, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-N-ethylpropanamide);titanium(4+) is sourced from PubChem (CID 19986440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).