About bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride
bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride (PubChem CID 21096297) has the molecular formula C52H42Cl2P2Ti2-2
and a molecular weight of 895.50 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride.
Molecular Properties
| Compound Name | bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride |
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| PubChem CID | 21096297 |
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| Molecular Formula | C52H42Cl2P2Ti2-2 |
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| Molecular Weight | 895.50 g/mol |
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| Exact Mass | 894.11 |
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| IUPAC Name | bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride |
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| SMILES | [C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+2].[Ti+2].c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1.c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1 |
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| InChI | InChI=1S/2C21H16P.2C5H5.2ClH.2Ti/c2*1-3-11-19(12-4-1)22(20-13-5-2-6-14-20)21-15-17-9-7-8-10-18(17)16-21;2*1-2-4-5-3-1;;;;/h2*1-16H;2*1-3H,4H2;2*1H;;/q4*-1;;;2*+2/p-2 |
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| InChIKey | RRTAQVHOLMAPBK-UHFFFAOYSA-L |
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| XLogP | 5.25 |
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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 | 6 |
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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 | 895.50 |
| LogP ≤ 5 | 5.25 |
| 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(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride (CID 21096297) is bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride.
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride is [C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+2].[Ti+2].c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1.c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1.
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride?
The InChIKey is RRTAQVHOLMAPBK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H16P.2C5H5.2ClH.2Ti/c2*1-3-11-19(12-4-1)22(20-13-5-2-6-14-20)21-15-17-9-7-8-10-18(17)16-21;2*1-2-4-5-3-1;;;;/h2*1-16H;2*1-3H,4H2;2*1H;;/q4*-1;;;2*+2/p-2.
What are the key properties of bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride?
bis(cyclopenta-1,3-diene);bis(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride has a molecular weight of 895.50 g/mol, XLogP of 5.25, 6 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(1H-inden-1-id-2-yl(diphenyl)phosphane);bis(titanium(2+));dichloride is sourced from PubChem (CID 21096297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).