About butan-2-yliminotantalum;carbanide;bis(methylcyclohexane)
butan-2-yliminotantalum;carbanide;bis(methylcyclohexane) (PubChem CID 162492307) has the molecular formula C19H38NTa-3
and a molecular weight of 461.47 g/mol. Its IUPAC name is butan-2-yliminotantalum;carbanide;bis(methylcyclohexane).
Molecular Properties
| Compound Name | butan-2-yliminotantalum;carbanide;bis(methylcyclohexane) |
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| PubChem CID | 162492307 |
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| Molecular Formula | C19H38NTa-3 |
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| Molecular Weight | 461.47 g/mol |
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| Exact Mass | 461.25 |
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| IUPAC Name | butan-2-yliminotantalum;carbanide;bis(methylcyclohexane) |
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| SMILES | CC1CC[CH-]CC1.CC1CC[CH-]CC1.CCC(C)N=[Ta].[CH3-] |
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| InChI | InChI=1S/2C7H13.C4H9N.CH3.Ta/c2*1-7-5-3-2-4-6-7;1-3-4(2)5;;/h2*2,7H,3-6H2,1H3;4H,3H2,1-2H3;1H3;/q2*-1;;-1; |
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| InChIKey | YENHDWKTZYODQC-UHFFFAOYSA-N |
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| XLogP | 6.77 |
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| TPSA | 12.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 21 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 461.47 |
| LogP ≤ 5 | 6.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
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 butan-2-yliminotantalum;carbanide;bis(methylcyclohexane)?
The IUPAC name of butan-2-yliminotantalum;carbanide;bis(methylcyclohexane) (CID 162492307) is butan-2-yliminotantalum;carbanide;bis(methylcyclohexane).
What is the SMILES notation for butan-2-yliminotantalum;carbanide;bis(methylcyclohexane)?
The canonical SMILES for butan-2-yliminotantalum;carbanide;bis(methylcyclohexane) is CC1CC[CH-]CC1.CC1CC[CH-]CC1.CCC(C)N=[Ta].[CH3-].
What is the InChIKey of butan-2-yliminotantalum;carbanide;bis(methylcyclohexane)?
The InChIKey is YENHDWKTZYODQC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H13.C4H9N.CH3.Ta/c2*1-7-5-3-2-4-6-7;1-3-4(2)5;;/h2*2,7H,3-6H2,1H3;4H,3H2,1-2H3;1H3;/q2*-1;;-1;.
What are the key properties of butan-2-yliminotantalum;carbanide;bis(methylcyclohexane)?
butan-2-yliminotantalum;carbanide;bis(methylcyclohexane) has a molecular weight of 461.47 g/mol, XLogP of 6.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yliminotantalum;carbanide;bis(methylcyclohexane) is sourced from PubChem (CID 162492307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).