About bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride
bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride (PubChem CID 87146851) has the molecular formula C39H40Cl2Ti-2
and a molecular weight of 627.52 g/mol. Its IUPAC name is bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride.
Molecular Properties
| Compound Name | bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride |
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| PubChem CID | 87146851 |
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| Molecular Formula | C39H40Cl2Ti-2 |
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| Molecular Weight | 627.52 g/mol |
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| Exact Mass | 626.20 |
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| IUPAC Name | bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride |
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| SMILES | CC(C)c1ccc2c(c1)[cH-]c1cc(C(C)C)ccc12.Cc1ccc(C(=[Ti+2])c2ccc(C)cc2)cc1.[C-]1=CC=CC1.[Cl-].[Cl-] |
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| InChI | InChI=1S/C19H21.C15H14.C5H5.2ClH.Ti/c1-12(2)14-5-7-18-16(9-14)11-17-10-15(13(3)4)6-8-19(17)18;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-2-4-5-3-1;;;/h5-13H,1-4H3;3-10H,1-2H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2 |
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| InChIKey | QWHZBZXLMNWWRF-UHFFFAOYSA-L |
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| XLogP | 4.69 |
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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 | 4 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 627.52 |
| LogP ≤ 5 | 4.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
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(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride?
The IUPAC name of bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride (CID 87146851) is bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride.
What is the SMILES notation for bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride?
The canonical SMILES for bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride is CC(C)c1ccc2c(c1)[cH-]c1cc(C(C)C)ccc12.Cc1ccc(C(=[Ti+2])c2ccc(C)cc2)cc1.[C-]1=CC=CC1.[Cl-].[Cl-].
What is the InChIKey of bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride?
The InChIKey is QWHZBZXLMNWWRF-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H21.C15H14.C5H5.2ClH.Ti/c1-12(2)14-5-7-18-16(9-14)11-17-10-15(13(3)4)6-8-19(17)18;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-2-4-5-3-1;;;/h5-13H,1-4H3;3-10H,1-2H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride?
bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride has a molecular weight of 627.52 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87146851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).