ditert-butyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride

C32H44Cl2P2Zr — CID 87830275

About ditert-butyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride

ditert-butyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride (PubChem CID 87830275) has the molecular formula C32H44Cl2P2Zr and a molecular weight of 652.78 g/mol. Its IUPAC name is ditert-butyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride.

Molecular Properties

• Compound Name: ditert-butyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride
• PubChem CID: 87830275
• Molecular Formula: C32H44Cl2P2Zr
• Molecular Weight: 652.78 g/mol
• Exact Mass: 650.13
• IUPAC Name: ditert-butyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride
• SMILES: CC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.CCCP(CCC)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+4]
• InChI: InChI=1S/C17H24P.C15H20P.2ClH.Zr/c1-16(2,3)18(17(4,5)6)15-11-13-9-7-8-10-14(13)12-15;1-3-9-16(10-4-2)15-11-13-7-5-6-8-14(13)12-15;;;/h7-12H,1-6H3;5-8,11-12H,3-4,9-10H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
• InChIKey: GGKZICCJGWBJGW-UHFFFAOYSA-L
• XLogP: 3.75
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.78
LogP ≤ 5	3.75
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'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride?

The IUPAC name of ditert-butyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride (CID 87830275) is ditert-butyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride.

What is the SMILES notation for ditert-butyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride?

The canonical SMILES for ditert-butyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride is CC(C)(C)P(c1cc2ccccc2[cH-]1)C(C)(C)C.CCCP(CCC)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+4].

What is the InChIKey of ditert-butyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride?

The InChIKey is GGKZICCJGWBJGW-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H24P.C15H20P.2ClH.Zr/c1-16(2,3)18(17(4,5)6)15-11-13-9-7-8-10-14(13)12-15;1-3-9-16(10-4-2)15-11-13-7-5-6-8-14(13)12-15;;;/h7-12H,1-6H3;5-8,11-12H,3-4,9-10H2,1-2H3;2*1H;/q2*-1;;;+4/p-2.

What are the key properties of ditert-butyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride?

ditert-butyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride has a molecular weight of 652.78 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride is sourced from PubChem (CID 87830275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).