About bis(4,7-dimethyl-1H-inden-1-ide);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(titanium(2+));dichloride
bis(4,7-dimethyl-1H-inden-1-ide);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(titanium(2+));dichloride (PubChem CID 21095973) has the molecular formula C56H70Cl2P2Ti2-2
and a molecular weight of 971.76 g/mol. Its IUPAC name is bis(4,7-dimethyl-1H-inden-1-ide);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(titanium(2+));dichloride.
Molecular Properties
| Compound Name | bis(4,7-dimethyl-1H-inden-1-ide);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(titanium(2+));dichloride |
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| PubChem CID | 21095973 |
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| Molecular Formula | C56H70Cl2P2Ti2-2 |
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| Molecular Weight | 971.76 g/mol |
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| Exact Mass | 970.33 |
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| IUPAC Name | bis(4,7-dimethyl-1H-inden-1-ide);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(titanium(2+));dichloride |
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| SMILES | CC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.CC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.Cc1ccc(C)c2[cH-]ccc12.Cc1ccc(C)c2[cH-]ccc12.[Cl-].[Cl-].[Ti+2].[Ti+2] |
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| InChI | InChI=1S/2C17H24P.2C11H11.2ClH.2Ti/c2*1-13(2)11-18(12-14(3)4)17-9-15-7-5-6-8-16(15)10-17;2*1-8-6-7-9(2)11-5-3-4-10(8)11;;;;/h2*5-10,13-14H,11-12H2,1-4H3;2*3-7H,1-2H3;2*1H;;/q4*-1;;;2*+2/p-2 |
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| InChIKey | DXSFEZYORKURTM-UHFFFAOYSA-L |
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| XLogP | 10.31 |
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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 | 10 |
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| Heavy Atoms | 62 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 971.76 |
| LogP ≤ 5 | 10.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'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(4,7-dimethyl-1H-inden-1-ide);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(titanium(2+));dichloride?
The IUPAC name of bis(4,7-dimethyl-1H-inden-1-ide);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(titanium(2+));dichloride (CID 21095973) is bis(4,7-dimethyl-1H-inden-1-ide);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(titanium(2+));dichloride.
What is the SMILES notation for bis(4,7-dimethyl-1H-inden-1-ide);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(titanium(2+));dichloride?
The canonical SMILES for bis(4,7-dimethyl-1H-inden-1-ide);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(titanium(2+));dichloride is CC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.CC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.Cc1ccc(C)c2[cH-]ccc12.Cc1ccc(C)c2[cH-]ccc12.[Cl-].[Cl-].[Ti+2].[Ti+2].
What is the InChIKey of bis(4,7-dimethyl-1H-inden-1-ide);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(titanium(2+));dichloride?
The InChIKey is DXSFEZYORKURTM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H24P.2C11H11.2ClH.2Ti/c2*1-13(2)11-18(12-14(3)4)17-9-15-7-5-6-8-16(15)10-17;2*1-8-6-7-9(2)11-5-3-4-10(8)11;;;;/h2*5-10,13-14H,11-12H2,1-4H3;2*3-7H,1-2H3;2*1H;;/q4*-1;;;2*+2/p-2.
What are the key properties of bis(4,7-dimethyl-1H-inden-1-ide);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(titanium(2+));dichloride?
bis(4,7-dimethyl-1H-inden-1-ide);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(titanium(2+));dichloride has a molecular weight of 971.76 g/mol, XLogP of 10.31, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,7-dimethyl-1H-inden-1-ide);bis(1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane);bis(titanium(2+));dichloride is sourced from PubChem (CID 21095973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).