About bis(cyclopenta-1,3-diene);bis(dihexyl(1H-inden-1-id-2-yl)phosphane);bis(titanium(2+));dichloride
bis(cyclopenta-1,3-diene);bis(dihexyl(1H-inden-1-id-2-yl)phosphane);bis(titanium(2+));dichloride (PubChem CID 21095938) has the molecular formula C52H74Cl2P2Ti2-2
and a molecular weight of 927.75 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(dihexyl(1H-inden-1-id-2-yl)phosphane);bis(titanium(2+));dichloride.
Molecular Properties
| Compound Name | bis(cyclopenta-1,3-diene);bis(dihexyl(1H-inden-1-id-2-yl)phosphane);bis(titanium(2+));dichloride |
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| PubChem CID | 21095938 |
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| Molecular Formula | C52H74Cl2P2Ti2-2 |
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| Molecular Weight | 927.75 g/mol |
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| Exact Mass | 926.36 |
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| IUPAC Name | bis(cyclopenta-1,3-diene);bis(dihexyl(1H-inden-1-id-2-yl)phosphane);bis(titanium(2+));dichloride |
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| SMILES | CCCCCCP(CCCCCC)c1cc2ccccc2[cH-]1.CCCCCCP(CCCCCC)c1cc2ccccc2[cH-]1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+2].[Ti+2] |
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| InChI | InChI=1S/2C21H32P.2C5H5.2ClH.2Ti/c2*1-3-5-7-11-15-22(16-12-8-6-4-2)21-17-19-13-9-10-14-20(19)18-21;2*1-2-4-5-3-1;;;;/h2*9-10,13-14,17-18H,3-8,11-12,15-16H2,1-2H3;2*1-3H,4H2;2*1H;;/q4*-1;;;2*+2/p-2 |
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| InChIKey | AIDRSFVHJSQSSK-UHFFFAOYSA-L |
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| XLogP | 10.27 |
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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 | 22 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 927.75 |
| LogP ≤ 5 | 10.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(dihexyl(1H-inden-1-id-2-yl)phosphane);bis(titanium(2+));dichloride?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(dihexyl(1H-inden-1-id-2-yl)phosphane);bis(titanium(2+));dichloride (CID 21095938) is bis(cyclopenta-1,3-diene);bis(dihexyl(1H-inden-1-id-2-yl)phosphane);bis(titanium(2+));dichloride.
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(dihexyl(1H-inden-1-id-2-yl)phosphane);bis(titanium(2+));dichloride?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(dihexyl(1H-inden-1-id-2-yl)phosphane);bis(titanium(2+));dichloride is CCCCCCP(CCCCCC)c1cc2ccccc2[cH-]1.CCCCCCP(CCCCCC)c1cc2ccccc2[cH-]1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+2].[Ti+2].
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(dihexyl(1H-inden-1-id-2-yl)phosphane);bis(titanium(2+));dichloride?
The InChIKey is AIDRSFVHJSQSSK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H32P.2C5H5.2ClH.2Ti/c2*1-3-5-7-11-15-22(16-12-8-6-4-2)21-17-19-13-9-10-14-20(19)18-21;2*1-2-4-5-3-1;;;;/h2*9-10,13-14,17-18H,3-8,11-12,15-16H2,1-2H3;2*1-3H,4H2;2*1H;;/q4*-1;;;2*+2/p-2.
What are the key properties of bis(cyclopenta-1,3-diene);bis(dihexyl(1H-inden-1-id-2-yl)phosphane);bis(titanium(2+));dichloride?
bis(cyclopenta-1,3-diene);bis(dihexyl(1H-inden-1-id-2-yl)phosphane);bis(titanium(2+));dichloride has a molecular weight of 927.75 g/mol, XLogP of 10.27, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);bis(dihexyl(1H-inden-1-id-2-yl)phosphane);bis(titanium(2+));dichloride is sourced from PubChem (CID 21095938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).