About benzhydrylidenezirconium(2+);9H-fluoren-9-ide;3-(3-methylcyclopenta-1,4-dien-1-yl)thiophene;dichloride
benzhydrylidenezirconium(2+);9H-fluoren-9-ide;3-(3-methylcyclopenta-1,4-dien-1-yl)thiophene;dichloride (PubChem CID 87140353) has the molecular formula C36H28Cl2SZr-2
and a molecular weight of 654.82 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);9H-fluoren-9-ide;3-(3-methylcyclopenta-1,4-dien-1-yl)thiophene;dichloride.
Molecular Properties
| Compound Name | benzhydrylidenezirconium(2+);9H-fluoren-9-ide;3-(3-methylcyclopenta-1,4-dien-1-yl)thiophene;dichloride |
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| PubChem CID | 87140353 |
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| Molecular Formula | C36H28Cl2SZr-2 |
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| Molecular Weight | 654.82 g/mol |
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| Exact Mass | 652.03 |
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| IUPAC Name | benzhydrylidenezirconium(2+);9H-fluoren-9-ide;3-(3-methylcyclopenta-1,4-dien-1-yl)thiophene;dichloride |
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| SMILES | CC1[C-]=C(c2ccsc2)C=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12 |
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| InChI | InChI=1S/C13H9.C13H10.C10H9S.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-2-3-9(6-8)10-4-5-11-7-10;;;/h1-9H;1-10H;2-5,7-8H,1H3;2*1H;/q-1;;-1;;;+2/p-2 |
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| InChIKey | IUUTZIJYKOTTLX-UHFFFAOYSA-L |
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| XLogP | 3.66 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 654.82 |
| LogP ≤ 5 | 3.66 |
| 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 benzhydrylidenezirconium(2+);9H-fluoren-9-ide;3-(3-methylcyclopenta-1,4-dien-1-yl)thiophene;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);9H-fluoren-9-ide;3-(3-methylcyclopenta-1,4-dien-1-yl)thiophene;dichloride (CID 87140353) is benzhydrylidenezirconium(2+);9H-fluoren-9-ide;3-(3-methylcyclopenta-1,4-dien-1-yl)thiophene;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);9H-fluoren-9-ide;3-(3-methylcyclopenta-1,4-dien-1-yl)thiophene;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);9H-fluoren-9-ide;3-(3-methylcyclopenta-1,4-dien-1-yl)thiophene;dichloride is CC1[C-]=C(c2ccsc2)C=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of benzhydrylidenezirconium(2+);9H-fluoren-9-ide;3-(3-methylcyclopenta-1,4-dien-1-yl)thiophene;dichloride?
The InChIKey is IUUTZIJYKOTTLX-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C13H10.C10H9S.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-2-3-9(6-8)10-4-5-11-7-10;;;/h1-9H;1-10H;2-5,7-8H,1H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);9H-fluoren-9-ide;3-(3-methylcyclopenta-1,4-dien-1-yl)thiophene;dichloride?
benzhydrylidenezirconium(2+);9H-fluoren-9-ide;3-(3-methylcyclopenta-1,4-dien-1-yl)thiophene;dichloride has a molecular weight of 654.82 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);9H-fluoren-9-ide;3-(3-methylcyclopenta-1,4-dien-1-yl)thiophene;dichloride is sourced from PubChem (CID 87140353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).