About dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride
dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride (PubChem CID 21095996) has the molecular formula C36H48Cl2P2Zr
and a molecular weight of 704.86 g/mol. Its IUPAC name is dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride.
Molecular Properties
| Compound Name | dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride |
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| PubChem CID | 21095996 |
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| Molecular Formula | C36H48Cl2P2Zr |
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| Molecular Weight | 704.86 g/mol |
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| Exact Mass | 702.17 |
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| IUPAC Name | dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride |
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| SMILES | CC(C)P(c1cc2ccccc2[cH-]1)C(C)C.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(P(C3CCCCC3)C3CCCCC3)cc2c1 |
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| InChI | InChI=1S/C21H28P.C15H20P.2ClH.Zr/c1-3-11-19(12-4-1)22(20-13-5-2-6-14-20)21-15-17-9-7-8-10-18(17)16-21;1-11(2)16(12(3)4)15-9-13-7-5-6-8-14(13)10-15;;;/h7-10,15-16,19-20H,1-6,11-14H2;5-12H,1-4H3;2*1H;/q2*-1;;;+4/p-2 |
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| InChIKey | BNVPEYJVJBCCNH-UHFFFAOYSA-L |
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| XLogP | 4.82 |
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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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 704.86 |
| LogP ≤ 5 | 4.82 |
| 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 dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride?
The IUPAC name of dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride (CID 21095996) is dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride.
What is the SMILES notation for dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride?
The canonical SMILES for dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride is CC(C)P(c1cc2ccccc2[cH-]1)C(C)C.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(P(C3CCCCC3)C3CCCCC3)cc2c1.
What is the InChIKey of dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride?
The InChIKey is BNVPEYJVJBCCNH-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H28P.C15H20P.2ClH.Zr/c1-3-11-19(12-4-1)22(20-13-5-2-6-14-20)21-15-17-9-7-8-10-18(17)16-21;1-11(2)16(12(3)4)15-9-13-7-5-6-8-14(13)10-15;;;/h7-10,15-16,19-20H,1-6,11-14H2;5-12H,1-4H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride?
dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride has a molecular weight of 704.86 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;zirconium(4+);dichloride is sourced from PubChem (CID 21095996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).