About carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane
carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane (PubChem CID 162271587) has the molecular formula C28H43Cl2FZr
and a molecular weight of 560.78 g/mol. Its IUPAC name is carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane.
Molecular Properties
| Compound Name | carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane |
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| PubChem CID | 162271587 |
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| Molecular Formula | C28H43Cl2FZr |
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| Molecular Weight | 560.78 g/mol |
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| Exact Mass | 558.18 |
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| IUPAC Name | carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane |
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| SMILES | C.Cc1ccccc1CC1CCCC1.Cl[Zr+2]Cl.Fc1ccccc1CC1CCCC1.[CH3-].[CH3-] |
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| InChI | InChI=1S/C13H18.C12H15F.CH4.2CH3.2ClH.Zr/c1-11-6-2-5-9-13(11)10-12-7-3-4-8-12;13-12-8-4-3-7-11(12)9-10-5-1-2-6-10;;;;;;/h2,5-6,9,12H,3-4,7-8,10H2,1H3;3-4,7-8,10H,1-2,5-6,9H2;1H4;2*1H3;2*1H;/q;;;2*-1;;;+4/p-2 |
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| InChIKey | ZBXGBZPNHXDUHL-UHFFFAOYSA-L |
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| XLogP | 10.20 |
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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 | 32 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 560.78 |
| LogP ≤ 5 | 10.20 |
| 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 carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane?
The IUPAC name of carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane (CID 162271587) is carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane.
What is the SMILES notation for carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane?
The canonical SMILES for carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane is C.Cc1ccccc1CC1CCCC1.Cl[Zr+2]Cl.Fc1ccccc1CC1CCCC1.[CH3-].[CH3-].
What is the InChIKey of carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane?
The InChIKey is ZBXGBZPNHXDUHL-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H18.C12H15F.CH4.2CH3.2ClH.Zr/c1-11-6-2-5-9-13(11)10-12-7-3-4-8-12;13-12-8-4-3-7-11(12)9-10-5-1-2-6-10;;;;;;/h2,5-6,9,12H,3-4,7-8,10H2,1H3;3-4,7-8,10H,1-2,5-6,9H2;1H4;2*1H3;2*1H;/q;;;2*-1;;;+4/p-2.
What are the key properties of carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane?
carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane has a molecular weight of 560.78 g/mol, XLogP of 10.20, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane is sourced from PubChem (CID 162271587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).